Crystallography Open Database

Information card for entry 7207564

7207563 << 7207564 >> 7207565

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Structure parameters

Formula	C23 H33 Cl F N3 O
Calculated formula	C23 H33 Cl F N3 O
SMILES	O.c1(cc(c2c(CCCCCC2)n1)c1ccc(cc1)F)N1CC[NH+](CC1)CC.[Cl-]
Title of publication	Blonanserin HCl salt and its monohydrate
Authors of publication	Maddileti, D.; Thakuria, Ranjit; Cherukuvada, Suryanarayan; Nangia, Ashwini
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	7
Pages of publication	2367
a	17.0708 ± 0.0014 Å
b	11.9644 ± 0.001 Å
c	11.0576 ± 0.0009 Å
α	90°
β	106.189 ± 0.001°
γ	90°
Cell volume	2168.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0611
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7207564.cif
180406	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/75.	7207564.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207564.cif
52037	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7207564, 7207565 via cif-deposit CGI script.	7207564.cif