Crystallography Open Database

Information card for entry 2108734

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Structure parameters

Formula	C23 H26 N4 O S
Calculated formula	C23 H26 N4 O S
Title of publication	A new olanzapine cocrystal obtained from volatile deep eutectic solvents and determined by 3D electron diffraction
Authors of publication	Andrusenko, Iryna; Potticary, Jason; Hall, Simon R.; Gemmi, Mauro
Journal of publication	Acta Crystallographica Section B
Year of publication	2020
Journal volume	76
Journal issue	6
a	9.4051 ± 0.0009 Å
b	10.4236 ± 0.0011 Å
c	11.9619 ± 0.0008 Å
α	96.686 ± 0.004°
β	95.2878 ± 0.0027°
γ	104.474 ± 0.003°
Cell volume	1118.74 ± 0.18 Å³
Ambient diffraction temperature	300 K
Ambient diffracton pressure	100 kPa
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Weighted residual factors for significantly intense reflections	0.03019
RFsqd	0.03512
Goodness-of-fit parameter for all reflections	2.931
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5405 Å
Diffraction radiation type	Kα~1,2~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2108734.cif
259230	2020-11-24	cif/ hkl/ Adding structures of 2108733, 2108734 via cif-deposit CGI script.	2108734.cif