Crystallography Open Database

Information card for entry 7241272

Preview

Coordinates	7241272.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1:1 Cocrystal of Olanzapine and Catechol
Formula	C23 H26 N4 O2 S
Calculated formula	C23 H26 N4 O2 S
SMILES	s1c2Nc3ccccc3N=C(N3CCN(CC3)C)c2cc1C.Oc1c(O)cccc1
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	25.972 ± 0.005 Å
b	9.1477 ± 0.0016 Å
c	19.595 ± 0.004 Å
α	90°
β	107.679 ± 0.008°
γ	90°
Cell volume	4435.6 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1764
Residual factor for significantly intense reflections	0.0873
Weighted residual factors for significantly intense reflections	0.215
Weighted residual factors for all reflections included in the refinement	0.2331
Goodness-of-fit parameter for all reflections included in the refinement	1.153
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.	7241272.cif