Crystallography Open Database

Information card for entry 7241271

Preview

Coordinates	7241271.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1:1 Cocrystal of Olanzapine and Resorcinol
Formula	C23 H26 N4 O2 S
Calculated formula	C23 H26 N4 O2 S
SMILES	s1c2Nc3ccccc3N=C(N3CCN(CC3)C)c2cc1C.Oc1cc(O)ccc1
Title of publication	Influence of crystal packing on the thermal properties of cocrystals and cocrystal solvates of olanzapine: insights from computations
Authors of publication	Surampudi, Anuja Venkata Sai Durga; Rajendrakumar, Satyasree; Nanubolu, Jagadeesh Babu; Balasubramanian, Sridhar; Surov, Artem O.; Voronin, Alexander P.; Perlovich, German L.
Journal of publication	CrystEngComm
Year of publication	2020
a	9.319 ± 0.0005 Å
b	11.543 ± 0.0007 Å
c	19.5648 ± 0.0012 Å
α	90°
β	90.064 ± 0.003°
γ	90°
Cell volume	2104.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0474
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
256554 (current)	2020-09-19	cif/ Adding structures of 7241271, 7241272, 7241273, 7241274, 7241275, 7241276, 7241277 via cif-deposit CGI script.	7241271.cif