Crystallography Open Database

Information card for entry 4028528

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Structure parameters

Formula	C18 H19 N3 O5 S
Calculated formula	C18 H19 N3 O5 S
SMILES	s1c(ccc1)[C@@H]([C@@]1(NC(=O)OCC)c2ccccc2N(C)C1=O)CN(=O)=O
Title of publication	Enantioselective Synthesis of Quaternary 3-Aminooxindoles via Organocatalytic Asymmetric Michael Addition of 3-Monosubstituted 3-Aminooxindoles to Nitroolefins
Authors of publication	Bao-Dong Cui; Wen-Yong Han; Zhi-Jun Wu; Xiao-Mei Zhang; Wei-Cheng Yuan
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	8833 - 8839
a	8.3672 ± 0.0007 Å
b	8.7128 ± 0.0007 Å
c	12.731 ± 0.0011 Å
α	90°
β	98.037 ± 0.001°
γ	90°
Cell volume	919 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.045
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028528.cif
178464	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 4/02/85.	4028528.cif
94726	2014-01-27	cif/ Adding structures of 4028528 via cif-deposit CGI script.	4028528.cif