Crystallography Open Database

Information card for entry 1572205

Preview

Coordinates	1572205.cif
Original IUCr paper	HTML

Structure parameters

Common name	olanzapine
Formula	C17 H20 N4 S
Calculated formula	C17 H20 N4 S
SMILES	s1c(cc2C(=Nc3c(Nc12)cccc3)N1CCN(CC1)C)C
Title of publication	The crystal structure of olanzapine form III.
Authors of publication	Anyfanti, Goulielmina; Husanu, Elena; Andrusenko, Iryna; Marchetti, Danilo; Gemmi, Mauro
Journal of publication	IUCrJ
Year of publication	2024
Journal volume	11
Journal issue	5
a	10.708 ± 0.003 Å
b	16.476 ± 0.004 Å
c	10.065 ± 0.004 Å
α	90°
β	110.43 ± 0.02°
γ	90°
Cell volume	1664 ± 0.9 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
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	0.2015
Residual factor for significantly intense reflections	0.1158
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1244
Goodness-of-fit parameter for significantly intense reflections	0
Goodness-of-fit parameter for all reflections included in the refinement	2.23
Diffraction radiation probe	electron
Diffraction radiation wavelength	0.0335 Å
Diffraction radiation type	electrons120keV
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293592 (current)	2024-07-30	cif/ Adding structures of 1572205 via cif-deposit CGI script.	1572205.cif