Crystallography Open Database

Information card for entry 1552843

Preview

Coordinates	1552843.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H38 O5
Calculated formula	C25 H38 O5
Title of publication	Polymorphism in Simvastatin: Twinning, Disorder, and Enantiotropic Phase Transitions.
Authors of publication	Simões, Ricardo G; Bernardes, Carlos E. S.; Joseph, Abhinav; M Piedade, M Fátima; Kraus, Werner; Emmerling, Franziska; Diogo, Hermíno P; Minas da Piedade, Manuel E.
Journal of publication	Molecular pharmaceutics
Year of publication	2018
Journal volume	15
Journal issue	11
Pages of publication	5349 - 5360
a	5.9874 ± 0.0005 Å
b	16.1056 ± 0.0015 Å
c	23.4443 ± 0.0019 Å
α	90°
β	90.04 ± 0.02°
γ	90°
Cell volume	2260.7 ± 0.3 Å³
Cell temperature	172 ± 2 K
Ambient diffraction temperature	172 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0639
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1052
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
227479 (current)	2019-11-12	cif/ Adding structures of 1552843, 1552844, 1552845, 1552846, 1552847 via cif-deposit CGI script.	1552843.cif