Crystallography Open Database

Information card for entry 1540389

Preview

Coordinates	1540389.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H24 F2 N3 Na O7 S
Calculated formula	C19 H24 F2 N3 Na O7 S
SMILES	c1cc(OC(F)F)cc2c1[n-]c(n2)S(=O)Cc2nccc(OC)c2OC.[Na+].O.O.O=C(C)C
Title of publication	Formation Mechanism and Phase Transformation Behaviors of Pantoprazole Sodium Heterosolvate
Authors of publication	Jiang, Chen; Wang, Yongli; Yan, Jiaqi; Yang, Jingxiang; Xiao, Liping; Hao, Hongxun
Journal of publication	Organic Process Research & Development
Year of publication	2015
Journal volume	19
Journal issue	11
Pages of publication	1752
a	15.929 ± 0.003 Å
b	10.828 ± 0.002 Å
c	13.718 ± 0.003 Å
α	90°
β	91.62 ± 0.03°
γ	90°
Cell volume	2365.1 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0918
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1591
Weighted residual factors for all reflections included in the refinement	0.1808
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1540389.cif
170823	2015-12-06	cif/ Updating files of 1540389 Original log message: Adding full bibliography for 1540389.cif.	1540389.cif
169695	2015-10-23	cif/ Adding structures of 1540389 via cif-deposit CGI script.	1540389.cif