Crystallography Open Database

Information card for entry 4508044

Preview

Coordinates	4508044.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Olanzapine acetonitrile monohydrate
Formula	C17 H20 N4 O S
Calculated formula	C17 H20 N4 O S
SMILES	c1cccc2c1N=C(c1c(N2)sc(c1)C)N1CCN(CC1)C.O
Title of publication	Olanzapinium Salts, Isostructural Solvates, and Their Physicochemical Properties
Authors of publication	Thakuria, Ranjit; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	8
Pages of publication	3672
a	24.549 ± 0.002 Å
b	12.5131 ± 0.0011 Å
c	15.1433 ± 0.0013 Å
α	90°
β	125.467 ± 0.001°
γ	90°
Cell volume	3788.6 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0545
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1412
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4508044.cif
87786	2013-08-27	cif/ Adding structures of 4508044 via cif-deposit CGI script.	4508044.cif