Crystallography Open Database

Information card for entry 3000439

Preview

Coordinates	3000439.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H30 N4 O5 S
Calculated formula	C22 H30 N4 O5 S
SMILES	c12ccccc1Nc1c(cc(C)s1)C(=N2)N1CC[NH+](CC1)C.C(=O)(CCCC(=O)[O-])O.O
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	8.3239 ± 0.0004 Å
b	9.8354 ± 0.0005 Å
c	14.1883 ± 0.0007 Å
α	78.613 ± 0.002°
β	80.88 ± 0.003°
γ	87.127 ± 0.003°
Cell volume	1124.11 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0534
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
285949 (current)	2023-09-01	cif/ Updating files of 3000439 Original log message: Releasing structure 3000439 into public domain as published material.	3000439.cif
283759	2023-05-15	cif/ Adding structures of 3000439 via cif-deposit CGI script.	3000439.cif