Crystallography Open Database

Information card for entry 7115396

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Structure parameters

Formula	C27 H21 Br N2 O4
Calculated formula	C27 H21 Br N2 O4
SMILES	Brc1ccc2[C@@]3(OC(=O)C(=C(C3)c3ccccc3)NC(=O)c3ccccc3)C(=O)N(c2c1)CC
Title of publication	A catalytic asymmetric hetero-Diels-Alder reaction of olefinic azlactones and isatins: facile access to chiral spirooxindole dihydropyranones
Authors of publication	Tai-Ping Gao; Jun-Bing Lin; Xiu-Qin Hu; Peng-Fei Xu
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	8934
a	10.3254 ± 0.0006 Å
b	10.3246 ± 0.0008 Å
c	26.4259 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2817.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1558
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1437
Weighted residual factors for all reflections included in the refinement	0.1732
Goodness-of-fit parameter for all reflections included in the refinement	0.796
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7115396.cif
180267	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/53.	7115396.cif
124273	2014-09-26	cif/ Adding structures of 7115396 via cif-deposit CGI script.	7115396.cif