Crystallography Open Database

Information card for entry 7223941

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Structure parameters

Formula	C21 H20 N2 O3
Calculated formula	C21 H20 N2 O3
SMILES	N1c2ccc(cc2C2(N(CC(=C2c2ccccc2)C(=O)OC)C)C1=O)C
Title of publication	Combinatorial Synthesis of Spiro[indoline-3,2'-pyrrole] Derivatives via a Three-component Reaction under Catalyst-free Conditions
Authors of publication	Shang, Yongjia; Shi, Guanghao; He, Xinwei; Xie, Meihua
Journal of publication	RSC Adv.
Year of publication	2016
a	12.9571 ± 0.001 Å
b	9.0882 ± 0.0008 Å
c	14.8304 ± 0.0012 Å
α	90°
β	92.225 ± 0.002°
γ	90°
Cell volume	1745.1 ± 0.2 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0807
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7223941.cif
174610	2016-01-20	cif/ Adding structures of 7223941 via cif-deposit CGI script.	7223941.cif