Crystallography Open Database

Information card for entry 1544990

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Structure parameters

Formula	C30 H22 N2 O2
Calculated formula	C30 H22 N2 O2
SMILES	c1ccccc1C(=O)C1=Nc2ccc(cc2C2(c3ccccc3)C(=O)c3c(ccc(c3)C)N12)C
Title of publication	Diamination/Oxidative Cross-Coupling/Bicyclization of Anilines and Methyl Ketones: Direct I2-Promoted Synthesis of 1,2-Fused Oxindoles.
Authors of publication	Zhang, Jingjing; Wu, Xia; Gao, Qinghe; Geng, Xiao; Zhao, Peng; Wu, Yan-Dong; Wu, Anxin
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	2
Pages of publication	408 - 411
a	8.878 ± 0.003 Å
b	12.26 ± 0.003 Å
c	21.373 ± 0.006 Å
α	90°
β	95.593 ± 0.005°
γ	90°
Cell volume	2315.3 ± 1.2 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	0.0994
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.147
Weighted residual factors for all reflections included in the refinement	0.1848
Goodness-of-fit parameter for all reflections included in the refinement	0.967
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1544990.cif
191383	2017-02-04	cif/ Updating files of 1544990 Original log message: Adding full bibliography for 1544990.cif.	1544990.cif
189855	2017-01-05	cif/ Adding structures of 1544990 via cif-deposit CGI script.	1544990.cif