Crystallography Open Database

Information card for entry 4038550

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Structure parameters

Formula	C26 H22 N4 O4
Calculated formula	C26 H22 N4 O4
SMILES	c1cccc2c1[C@@](C(=O)N2Cc1ccccc1)([C@H](CN(=O)=O)c1ccccc1)n1ccc(n1)O
Title of publication	Organocatalytic Enantioselective Michael Addition between 3-(3-hydroxy-1H-pyrazol-1-yl)Oxindole and β-Nitrostyrene for the Preparation of Chiral Di-substituted Oxindoles.
Authors of publication	Song, Xiang-Jia; Ren, Hong-Xia; Xiang, Min; Li, Chen-Yi; Zou, Ying; Li, Xia; Huang, Zhi-Cheng; Tian, Fang; Wang, Li-Xin
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	9.111 ± 0.00015 Å
b	10.58534 ± 0.00014 Å
c	48.0239 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	4631.57 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0467
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038550.cif
254033	2020-07-07	cif/ Adding structures of 4038550 via cif-deposit CGI script.	4038550.cif