Crystallography Open Database

Information card for entry 4027113

Preview

Coordinates	4027113.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H23 Br N2 O2 S
Calculated formula	C20 H23 Br N2 O2 S
SMILES	Brc1c2[C@@](C(=O)N(c2ccc1)Cc1ccccc1)(C)NS(C(C)(C)C)=O
Title of publication	Zinc-Mediated Diastereoselective Synthesis of 3-Amino Oxindoles by Addition of Methyl and Terminal Alkynes to N-tert-Butanesulfinyl Ketimines
Authors of publication	Wenjin Yan; Dong Wang; Jingchao Feng; Peng Li; Rui Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3311 - 3317
a	9.959 ± 0.003 Å
b	10.162 ± 0.003 Å
c	20.434 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2068 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1614
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.1967
Weighted residual factors for all reflections included in the refinement	0.2529
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
178450 (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 4/02/71.	4027113.cif
81181	2013-04-14	cif/ Adding structures of 4027113 via cif-deposit CGI script.	4027113.cif