Crystallography Open Database

Information card for entry 4036462

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Structure parameters

Formula	C22 H15 N O
Calculated formula	C22 H15 N O
SMILES	c1(cc(c(=O)c2ccccc2n1)c1ccccc1)c1ccccc1
Title of publication	2-Oxindole Acts as a Synthon of 2-Aminobenzoyl Anion in the K2CO3-Catalyzed Reaction with Enones: Preparation of 1,4-Diketones Bearing an Amino Group and Their Further Transformations.
Authors of publication	Miao, Chun-Bao; Zeng, Yu-Mei; Shi, Tong; Liu, Rui; Wei, Peng-Fei; Sun, Xiao-Qiang; Yang, Hai-Tao
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	1
Pages of publication	43 - 50
a	12.326 ± 0.002 Å
b	8.3378 ± 0.0015 Å
c	16.792 ± 0.003 Å
α	90°
β	109.366 ± 0.004°
γ	90°
Cell volume	1628.1 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0919
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1464
Weighted residual factors for all reflections included in the refinement	0.171
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
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.	4036462.cif
234725	2019-11-23	cif/ Adding structures of 4036462 via cif-deposit CGI script.	4036462.cif