Crystallography Open Database

Information card for entry 4507594

Preview

Coordinates	4507594.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	olanzapine-2-pentanol hydrate
Formula	C22 H34 N4 O2 S
Calculated formula	C22 H34 N4 O2 S
Title of publication	Exploring the Experimental and Computed Crystal Energy Landscape of Olanzapine
Authors of publication	Bhardwaj, Rajni M.; Price, Louise S.; Price, Sarah L.; Reutzel-Edens, Susan M.; Miller, Gary J.; Oswald, Iain D. H.; Johnston, Blair F.; Florence, Alastair J.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	4
Pages of publication	1602
a	13.4466 ± 0.001 Å
b	12.3833 ± 0.0009 Å
c	14.5522 ± 0.0009 Å
α	90°
β	104.839 ± 0.002°
γ	90°
Cell volume	2342.3 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
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	0.0553
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1172
Weighted residual factors for all reflections included in the refinement	0.1259
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
179611 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/75.	4507594.cif
85585	2013-05-07	cif/ Adding structures of 4507586, 4507587, 4507588, 4507589, 4507590, 4507591, 4507592, 4507593, 4507594, 4507595, 4507596, 4507597, 4507598, 4507599, 4507600, 4507601, 4507602, 4507603, 4507604, 4507605, 4507606, 4507607, 4507608, 4507609, 4507610, 4507611, 4507612, 4507613, 4507614, 4507615 via cif-deposit CGI script.	4507594.cif