Crystallography Open Database

Information card for entry 1554415

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Coordinates	1554415.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H29 N3 O4 S
Calculated formula	C30 H29 N3 O4 S
SMILES	S1C(=NC(=O)[C@]1(C)[C@@]1(NC(=O)OC(C)(C)C)C(=O)N(c2ccccc12)Cc1ccccc1)c1ccccc1
Title of publication	Organocatalytic enantioselective Mannich-type addition of 5H-thiazol-4-ones to isatin-derived imines: access to 3-substituted 3-amino-2-oxindoles featured by vicinal sulfur-containing tetrasubstituted stereocenters
Authors of publication	Huang, Qiuhong; Cheng, Yuyu; Yuan, Huijun; Chang, Xiaoyong; Li, Pengfei; Li, Wenjun
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	22
Pages of publication	3226
a	8.6306 ± 0.0004 Å
b	10.9636 ± 0.0006 Å
c	14.5139 ± 0.0007 Å
α	90°
β	90.644 ± 0.002°
γ	90°
Cell volume	1373.25 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 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	0.0375
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
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
237217 (current)	2019-11-24	cif/ Adding structures of 1554415 via cif-deposit CGI script.	1554415.cif