Crystallography Open Database

Information card for entry 1503439

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Structure parameters

Formula	C35 H27 Cl2 N O5
Calculated formula	C35 H27 Cl2 N O5
SMILES	Clc1ccc2[C@]3([C@@H](CC(=C([C@H]3c3cc(Cl)ccc3)C(=O)OCc3ccccc3)O)c3ccccc3)C(=O)N(C(=O)C)c2c1
Title of publication	Organocatalytic asymmetric formal [4 + 2] cycloaddition for the synthesis of spiro[4-cyclohexanone-1,3'-oxindoline] derivatives in high optical purity.
Authors of publication	Wei, Qiang; Gong, Liu-Zhu
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	5
Pages of publication	1008 - 1011
a	14.961 ± 0.005 Å
b	14.961 ± 0.005 Å
c	25.968 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	120 ± 0.005°
Cell volume	5034 ± 3 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	144
Hermann-Mauguin space group symbol	P 31
Hall space group symbol	P 31
Residual factor for all reflections	0.1046
Residual factor for significantly intense reflections	0.0785
Weighted residual factors for significantly intense reflections	0.2167
Weighted residual factors for all reflections included in the refinement	0.2259
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503439.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503439.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503439.cif
37311	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503439 via cif-deposit CGI script.	1503439.cif