Crystallography Open Database

Information card for entry 7119058

7119057 << 7119058 >> 7119059

Preview

Coordinates	7119058.cif
External links	PubChem

Structure parameters

Chemical name	(3aS,3'R,4S,6R,6aS)-Tri-tert-butyl 4-(2-bromophenyl)-1,2',3-trioxo-3a,4,6,6a-tetrahydro -1H-spiro[cyclopenta[c]pyrrole-5,3'-indoline]-1',2,6(3H)-tricarboxylate
Formula	C35 H39 Br N2 O9
Calculated formula	C35 H39 Br N2 O9
SMILES	Brc1c([C@@H]2[C@@]3([C@@H]([C@H]4C(=O)N(C(=O)[C@@H]24)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2ccccc2N(C3=O)C(=O)OC(C)(C)C)cccc1
Title of publication	Organocatalytic cascade Michael/Michael reaction for the asymmetric synthesis of spirooxindoles containing five contiguous stereocenters
Authors of publication	Bo-Liang Zhao; Da-Ming Du
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	6162
a	12.919 ± 0.002 Å
b	15.875 ± 0.003 Å
c	17.332 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3554.6 ± 1.1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0559
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0524
Weighted residual factors for all reflections included in the refinement	0.0559
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
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.	7119058.cif
183994	2016-06-27	cif/ Adding structures of 7119058 via cif-deposit CGI script.	7119058.cif