Crystallography Open Database

Information card for entry 4027099

Preview

Coordinates	4027099.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H31 Br N2 O9 S
Calculated formula	C26 H31 Br N2 O9 S
SMILES	Brc1cc2N(C(=O)[C@](Nc3ccc(OC)cc3)(c2cc1)[C@@H](OS(=O)(=O)C)C(=O)C)Cc1ccccc1.O.O.O
Title of publication	Enantioselective and Solvent-Controlled Diastereoselective Mannich Reaction of Isatin Imines with Hydroxyacetone: Synthesis of 3-Substituted 3-Aminooxindoles
Authors of publication	Qi-Xiang Guo; Yu-Wan Liu; Xing-Cheng Li; Ling-Zhi Zhong; Yun-Gui Peng
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3589 - 3594
a	20.639 ± 0.011 Å
b	20.639 ± 0.011 Å
c	13.164 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	5607 ± 5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	80
Hermann-Mauguin space group symbol	I 41
Hall space group symbol	I 4bw
Residual factor for all reflections	0.0955
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1588
Weighted residual factors for all reflections included in the refinement	0.1922
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
178449 (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 4/02/70.	4027099.cif
81167	2013-04-14	cif/ Adding structures of 4027099 via cif-deposit CGI script.	4027099.cif