Crystallography Open Database

Information card for entry 4103220

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Structure parameters

Formula	C19 H26 Br N O4
Calculated formula	C19 H26 Br N O4
SMILES	[Br-].[N+]1([C@H]2CC(C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@@H](c1ccccc1)CO)(CC)C
Title of publication	The Thermosalient Phenomenon. "Jumping Crystals" and Crystal Chemistry of the Anticholinergic Agent Oxitropium Bromide
Authors of publication	Željko Skoko; Sharona Zamir; Panče Naumov; Joel Bernstein
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	14191 - 14202
a	7.3927 ± 0.0002 Å
b	10.1512 ± 0.0004 Å
c	24.6291 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1848.29 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0517
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0695
Weighted residual factors for all reflections included in the refinement	0.0764
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4103220.cif
178778	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/32.	4103220.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103220.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103220.cif
26178	2011-09-19	../uploads/cif-deposit/cod/cif Adding structures of 4103220 via cif-deposit CGI script.	4103220.cif