Crystallography Open Database

Information card for entry 1572307

Preview

Coordinates	1572307.cif
Original IUCr paper	HTML

Structure parameters

Common name	Pinaverium bromide
Chemical name	4-[(2-Bromo-4,5-dimethoxyphenyl)methyl]-4-{2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethoxy]ethyl}morpholin-4-ium bromide
Formula	C26 H41 Br2 N O4
Calculated formula	C26 H41 Br2 N O4
Title of publication	Pinaverium bromide
Authors of publication	Rousselin, Yoann; Clavel, Alexandre
Journal of publication	IUCrData
Year of publication	2024
Journal volume	9
Journal issue	8
Pages of publication	x240653
a	16.4966 ± 0.0006 Å
b	8.8166 ± 0.0003 Å
c	18.9475 ± 0.0007 Å
α	90°
β	99.265 ± 0.002°
γ	90°
Cell volume	2719.85 ± 0.17 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0258
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0623
Weighted residual factors for all reflections included in the refinement	0.0627
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1572307.cif
294023	2024-08-07	cif/ Adding structures of 1572307 via cif-deposit CGI script.	1572307.cif