Crystallography Open Database

Information card for entry 7234442

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Coordinates	7234442.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Brexpiprazole Catechol Co-crystal
Formula	C31 H33 N3 O4 S
Calculated formula	C31 H33 N3 O4 S
Title of publication	Brexpiprazole-Catechol Cocrystal: Structure Elucidation, Excipient Compatibility and Stability
Authors of publication	Arabiani, Mohsin Razakbhai; Bal Raju, K.; Bhunia, Surojit; Teja, Pyla Kranthi; Lodagekar, Anurag; Chavan, Rahul B.; Shastri, Nalini R.; Reddy, Chilla Malla; Shelat, Pragna; Dave, Divyang
Journal of publication	CrystEngComm
Year of publication	2019
a	12.1386 ± 0.0006 Å
b	18.463 ± 0.0009 Å
c	13.0343 ± 0.0006 Å
α	90°
β	102.918 ± 0.005°
γ	90°
Cell volume	2847.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0912
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1087
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
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
219142 (current)	2019-10-08	cif/ Adding structures of 7234442 via cif-deposit CGI script.	7234442.cif