Crystallography Open Database

Information card for entry 3000440

Preview

Structure parameters

Formula	C23 H29 N5 O4 S
Calculated formula	C23 H29 N5 O4 S
SMILES	s1c(cc2C(=Nc3c(Nc12)cccc3)N1CC[NH+](CC1)C)C.O=C([O-])CCC(=O)O.CC#N
Title of publication	Structure Elucidation of Olanzapine Molecular Salts by Combining Mechanochemistry and Micro-Electron Diffraction
Authors of publication	Gogoi, Diptajyoti; Sasaki, Toshiyuki; Nakane, Takanori; Kawamoto, Akihiro; Hojo, Hironobu; Kurisu, Genji; Thakuria, Ranjit
Journal of publication	Crystal Growth & Design
Year of publication	2023
Journal volume	23
Pages of publication	5821 - 5826
a	11.718 Å
b	14.498 Å
c	14.742 Å
α	90°
β	106.84°
γ	90°
Cell volume	2397.08 Å³
Cell temperature	79 K
Ambient diffraction temperature	79 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	0.1942
Residual factor for significantly intense reflections	0.1565
Weighted residual factors for significantly intense reflections	0.3468
Weighted residual factors for all reflections included in the refinement	0.3685
Goodness-of-fit parameter for all reflections included in the refinement	1.136
Diffraction radiation wavelength	0.02508 Å
Diffraction radiation type	electrons
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
299470 (current)	2025-05-01	Adding XRDa links to published structures. cif/ (saulius@pterodaktilis)	3000440.cif
285951	2023-09-01	cif/ Updating files of 3000440 Original log message: Releasing structure 3000440 into public domain as published material.	3000440.cif
283760	2023-05-15	cif/ Adding structures of 3000440 via cif-deposit CGI script.	3000440.cif