Crystallography Open Database

Information card for entry 1507716

Preview

Coordinates	1507716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H15 N O S2
Calculated formula	C19 H15 N O S2
SMILES	s1c(C[C@@]2(Sc3ccccc3)c3c(NC2=O)cccc3)ccc1
Title of publication	Catalytic asymmetric sulfenylation of unprotected 3-substituted oxindoles.
Authors of publication	Cai, Yunfei; Li, Jun; Chen, Weiliang; Xie, Mingsheng; Liu, Xiaohua; Lin, Lili; Feng, Xiaoming
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	11
Pages of publication	2726 - 2729
a	8.524 ± 0.0003 Å
b	8.2187 ± 0.0002 Å
c	12.2542 ± 0.0004 Å
α	90°
β	108.188 ± 0.004°
γ	90°
Cell volume	815.59 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0702
Weighted residual factors for all reflections included in the refinement	0.0749
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1507716.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507716.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507716.cif
59808	2012-06-13	cif/ Adding structures of 1507716 via cif-deposit CGI script.	1507716.cif