Crystallography Open Database

Information card for entry 7155587

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Structure parameters

Formula	C22 H21 N O3
Calculated formula	C22 H21 N O3
SMILES	O=C1N(c2c([C@]31[C@H]([C@@H]3c1ccccc1)C(=O)OCC)cccc2)CC=C.O=C1N(c2c([C@@]31[C@@H]([C@H]3c1ccccc1)C(=O)OCC)cccc2)CC=C
Title of publication	Lanthanide amide-catalyzed one-pot functionalization of isatins: synthesis of spiro[cyclopropan-1,3′-oxindoles] and 2-oxoindolin-3-yl phosphates
Authors of publication	Peng, Cheng; Zhai, Jiaojiao; Xue, Mingqiang; Xu, Fan
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	9.9666 ± 0.0005 Å
b	17.1779 ± 0.0008 Å
c	11.1475 ± 0.0005 Å
α	90°
β	111.554 ± 0.002°
γ	90°
Cell volume	1775.05 ± 0.15 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.059
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155587.cif
195537	2017-04-19	cif/ Adding structures of 7155585, 7155586, 7155587 via cif-deposit CGI script.	7155587.cif