Crystallography Open Database

Information card for entry 1566136

Preview

Coordinates	1566136.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	17217z
Formula	C15 H16 N2 O3 S
Calculated formula	C15 H16 N2 O3 S
SMILES	C1(=NNC(=O)C[C@@H]1C)c1sc2cc(c(cc2c1)OC)OC
Title of publication	Syntheses of PDE3A inhibitor ORG9935 and determination of the absolute stereochemistries of its enantiomers by X-ray crystallography
Authors of publication	Jakkaraj, Sudhakar R.; Young, Victor G.; Georg, Gunda I.
Journal of publication	Tetrahedron
Year of publication	2018
Journal volume	74
Journal issue	22
Pages of publication	2769 - 2774
a	14.9664 ± 0.0016 Å
b	14.9764 ± 0.0015 Å
c	47.378 ± 0.004 Å
α	88.856 ± 0.002°
β	87.71 ± 0.003°
γ	60.02°
Cell volume	9191.2 ± 1.6 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0976
Residual factor for significantly intense reflections	0.0873
Weighted residual factors for significantly intense reflections	0.2313
Weighted residual factors for all reflections included in the refinement	0.241
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
272249 (current)	2022-01-26	cif/ Adding structures of 1566136 via cif-deposit CGI script.	1566136.cif