Crystallography Open Database

Information card for entry 7155585

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Structure parameters

Formula	C15 H14 Br N O3
Calculated formula	C15 H14 Br N O3
SMILES	Brc1cccc2N(C(=O)[C@]3(c12)C[C@@H]3C(=O)OC)CC=C.Brc1cccc2N(C(=O)[C@@]3(c12)C[C@H]3C(=O)OC)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	10.1366 ± 0.0008 Å
b	13.6377 ± 0.001 Å
c	10.5947 ± 0.0008 Å
α	90°
β	97.508 ± 0.002°
γ	90°
Cell volume	1452.05 ± 0.19 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
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	0.1188
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1243
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7155585.cif
195537	2017-04-19	cif/ Adding structures of 7155585, 7155586, 7155587 via cif-deposit CGI script.	7155585.cif