Crystallography Open Database

Information card for entry 7239098

Preview

Coordinates	7239098.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(butyryloxy) methyl 2-methyl-4-(4-methylpiperazin-1-yl)-4H-benzo[b]thieno[2,3-e][1,4]diazepine-5-carboxylate
Formula	C23 H28 N4 O4 S
Calculated formula	C23 H28 N4 O4 S
Title of publication	Novel N-5-(acyloxyalkoxy)carbonyl prodrugs of olanzapine with physicochemical properties for extended-release
Authors of publication	Blumberg, Laura C.; Zeidan, Tarek A.; Maddaford, Adrian; Warren, Nicole C.; Hutchison, Panee
Journal of publication	RSC Advances
Year of publication	2013
Journal volume	3
Journal issue	37
Pages of publication	16270
a	9.6417 ± 0.0006 Å
b	15.1369 ± 0.0011 Å
c	16.1772 ± 0.0011 Å
α	90°
β	97.283 ± 0.003°
γ	90°
Cell volume	2341.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.034
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0856
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
244545 (current)	2019-11-28	cif/ Adding structures of 7239098, 7239099, 7239100 via cif-deposit CGI script.	7239098.cif