Crystallography Open Database

Information card for entry 4508403

Preview

Coordinates	4508403.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H36 Cl N O4
Calculated formula	C27 H36 Cl N O4
SMILES	[Cl-].O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1C[C@@H]2CC[C@H](C1)[N+]12CCCC1.OCC
Title of publication	Trospium Chloride: Unusual Example of Polymorphism Based on Structure Disorder
Authors of publication	Skořepová, Eliška; Čejka, Jan; Hušák, Michal; Eigner, Václav; Rohlíček, Jan; Šturc, Antonín; Kratochvíl, Bohumil
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	12
Pages of publication	5193
a	9.7087 ± 0.0006 Å
b	14.3561 ± 0.0008 Å
c	18.8051 ± 0.0011 Å
α	70.573 ± 0.005°
β	88.567 ± 0.005°
γ	88.179 ± 0.005°
Cell volume	2470.3 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.075
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for significantly intense reflections	1.1
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4508403.cif
91422	2013-12-13	cif/ Adding structures of 4508401, 4508402, 4508403 via cif-deposit CGI script.	4508403.cif