Crystallography Open Database

Information card for entry 4027605

Preview

Coordinates	4027605.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H11 F N O S
Calculated formula	C13 H10 F N O S
SMILES	s1c(C[C@]2(F)C(=O)Nc3c2cccc3)ccc1
Title of publication	Highly Enantioselective Fluorination of Unprotected 3-Substituted Oxindoles: One-Step Synthesis of BMS 204352 (MaxiPost)
Authors of publication	Jun Li; Yunfei Cai; Weiliang Chen; Xiaohua Liu; Lili Lin; Xiaoming Feng
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9148 - 9155
a	9.0364 ± 0.0004 Å
b	9.0364 ± 0.0004 Å
c	14.7769 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1206.63 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	6
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0638
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1087
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
178455 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/76.	4027605.cif
81690	2013-04-16	cif/ Adding structures of 4027605 via cif-deposit CGI script.	4027605.cif