Structures of acetylcholine picrate and methoxycarbonylcholine picrate hemihydrate

Research output: Contribution to journal › Journal article › Research › peer-review

Standard

Structures of acetylcholine picrate and methoxycarbonylcholine picrate hemihydrate. / Frydenvang, Karla Andrea; Grønborg, L; Jensen, B.

In: Acta Crystallographica. Section C: Crystal Structure Communications, Vol. 44, No. Pt 5, 1988, p. 841-5.

Research output: Contribution to journal › Journal article › Research › peer-review

Harvard

Frydenvang, KA, Grønborg, L & Jensen, B 1988, 'Structures of acetylcholine picrate and methoxycarbonylcholine picrate hemihydrate', Acta Crystallographica. Section C: Crystal Structure Communications, vol. 44, no. Pt 5, pp. 841-5.

APA

Frydenvang, K. A., Grønborg, L., & Jensen, B. (1988). Structures of acetylcholine picrate and methoxycarbonylcholine picrate hemihydrate. Acta Crystallographica. Section C: Crystal Structure Communications, 44(Pt 5), 841-5.

Vancouver

Frydenvang KA, Grønborg L, Jensen B. Structures of acetylcholine picrate and methoxycarbonylcholine picrate hemihydrate. Acta Crystallographica. Section C: Crystal Structure Communications. 1988;44(Pt 5):841-5.

Author

Frydenvang, Karla Andrea ; Grønborg, L ; Jensen, B. / Structures of acetylcholine picrate and methoxycarbonylcholine picrate hemihydrate. In: Acta Crystallographica. Section C: Crystal Structure Communications. 1988 ; Vol. 44, No. Pt 5. pp. 841-5.

Bibtex

@article{86d43d4a54f14079886a9515927b258e,
title = "Structures of acetylcholine picrate and methoxycarbonylcholine picrate hemihydrate",
abstract = "Acetylcholine picrate, C7H16NO2+.C6H2N3-O7-, Mr = 374.3, orthorhombic, Pbca, at 105 K: a = 18.799 (4), b = 7.726 (2), c = 22.878 (4) A, V = 3323 (2) A3, Z = 8, Dm(295 K, flotation) = 1.44, D chi(105 K) = 1.496 Mg m-3, mu(Mo K alpha) = 0.120 mm-1, F(000) = 1568, m.p. (hot-stage microscope) 381-382 K, R = 0.048 for 1049 observed [I greater than or equal to 3.0 sigma(I)] reflections. Methoxycarbonylcholine picrate hemihydrate, C7H16NO3+.C6H2N3O7-.1/2H2O, Mr = 399.3, monoclinic, P2/n, at 105 K: a = 11.337 (16), b = 7.279 (2), c = 21.424 (13) A, beta = 103.01 (7) degrees, V = 1723 (4) A3, Z = 4, Dm(295 K, flotation) = 1.49, D chi(105 K) = 1.539 Mg m-3, mu(Mo K alpha) = 0.126 mm-1, F(000) = 836, m.p. (hot-stage microscope) 391-391.5 K, R = 0.033 for 6359 observed [I greater than or equal to 3.0 sigma(I)] reflections. The acetylcholine ion as well as the methoxycarbonylcholine ion have as first neighbours a great number of oxygen atoms. Contacts to the quaternary ammonium group do not seem to be more important than contacts to the acetyl or methoxy-carbonyl moieties. No direct contacts between aromatic rings and quaternary ammonium groups are found.",
keywords = "Acetylcholine, Choline, Models, Molecular, Molecular Conformation, Molecular Structure, X-Ray Diffraction",
author = "Frydenvang, {Karla Andrea} and L Gr{\o}nborg and B Jensen",
year = "1988",
language = "English",
volume = "44",
pages = "841--5",
journal = "Acta crystallographica. Section C, Structural chemistry",
issn = "2053-2296",
publisher = "Wiley",
number = "Pt 5",

}

RIS

TY - JOUR

T1 - Structures of acetylcholine picrate and methoxycarbonylcholine picrate hemihydrate

AU - Frydenvang, Karla Andrea

AU - Grønborg, L

AU - Jensen, B

PY - 1988

Y1 - 1988

N2 - Acetylcholine picrate, C7H16NO2+.C6H2N3-O7-, Mr = 374.3, orthorhombic, Pbca, at 105 K: a = 18.799 (4), b = 7.726 (2), c = 22.878 (4) A, V = 3323 (2) A3, Z = 8, Dm(295 K, flotation) = 1.44, D chi(105 K) = 1.496 Mg m-3, mu(Mo K alpha) = 0.120 mm-1, F(000) = 1568, m.p. (hot-stage microscope) 381-382 K, R = 0.048 for 1049 observed [I greater than or equal to 3.0 sigma(I)] reflections. Methoxycarbonylcholine picrate hemihydrate, C7H16NO3+.C6H2N3O7-.1/2H2O, Mr = 399.3, monoclinic, P2/n, at 105 K: a = 11.337 (16), b = 7.279 (2), c = 21.424 (13) A, beta = 103.01 (7) degrees, V = 1723 (4) A3, Z = 4, Dm(295 K, flotation) = 1.49, D chi(105 K) = 1.539 Mg m-3, mu(Mo K alpha) = 0.126 mm-1, F(000) = 836, m.p. (hot-stage microscope) 391-391.5 K, R = 0.033 for 6359 observed [I greater than or equal to 3.0 sigma(I)] reflections. The acetylcholine ion as well as the methoxycarbonylcholine ion have as first neighbours a great number of oxygen atoms. Contacts to the quaternary ammonium group do not seem to be more important than contacts to the acetyl or methoxy-carbonyl moieties. No direct contacts between aromatic rings and quaternary ammonium groups are found.

AB - Acetylcholine picrate, C7H16NO2+.C6H2N3-O7-, Mr = 374.3, orthorhombic, Pbca, at 105 K: a = 18.799 (4), b = 7.726 (2), c = 22.878 (4) A, V = 3323 (2) A3, Z = 8, Dm(295 K, flotation) = 1.44, D chi(105 K) = 1.496 Mg m-3, mu(Mo K alpha) = 0.120 mm-1, F(000) = 1568, m.p. (hot-stage microscope) 381-382 K, R = 0.048 for 1049 observed [I greater than or equal to 3.0 sigma(I)] reflections. Methoxycarbonylcholine picrate hemihydrate, C7H16NO3+.C6H2N3O7-.1/2H2O, Mr = 399.3, monoclinic, P2/n, at 105 K: a = 11.337 (16), b = 7.279 (2), c = 21.424 (13) A, beta = 103.01 (7) degrees, V = 1723 (4) A3, Z = 4, Dm(295 K, flotation) = 1.49, D chi(105 K) = 1.539 Mg m-3, mu(Mo K alpha) = 0.126 mm-1, F(000) = 836, m.p. (hot-stage microscope) 391-391.5 K, R = 0.033 for 6359 observed [I greater than or equal to 3.0 sigma(I)] reflections. The acetylcholine ion as well as the methoxycarbonylcholine ion have as first neighbours a great number of oxygen atoms. Contacts to the quaternary ammonium group do not seem to be more important than contacts to the acetyl or methoxy-carbonyl moieties. No direct contacts between aromatic rings and quaternary ammonium groups are found.

KW - Acetylcholine

KW - Choline

KW - Models, Molecular

KW - Molecular Conformation

KW - Molecular Structure

KW - X-Ray Diffraction

M3 - Journal article

C2 - 3271078

VL - 44

SP - 841

EP - 845

JO - Acta crystallographica. Section C, Structural chemistry

JF - Acta crystallographica. Section C, Structural chemistry

SN - 2053-2296

IS - Pt 5

ER -

ID: 40372684