Crystallography Open Database

Information card for entry 8104823

Preview

Coordinates	8104823.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	methacholine chloride
Chemical name	2-acetyl-1-(trimethylamino)propane chloride
Formula	C8 H18 Cl N O2
Calculated formula	C8 H18 Cl N O2
SMILES	[Cl-].O(C(=O)C)C(C)C[N+](C)(C)C
Title of publication	The crystal structure of methacholine chloride, C8H18ClNO2
Authors of publication	Muller, Kina; Hosten, Eric C.; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	2
Pages of publication	335 - 337
a	6.811 ± 0.0005 Å
b	8.8779 ± 0.0007 Å
c	17.2774 ± 0.0016 Å
α	90°
β	97.582 ± 0.004°
γ	90°
Cell volume	1035.59 ± 0.15 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0726
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273886 (current)	2022-03-22	cif/ Adding structures of 8104823 via cif-deposit CGI script.	8104823.cif