Crystallography Open Database

Information card for entry 4038475

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Structure parameters

Formula	C19 H11 Br N4 O3
Calculated formula	C19 H11 Br N4 O3
SMILES	Brc1cc2[C@@]3(OC(=C(C#N)[C@]43c3c(NC4=O)cccc3)N)C(=O)Nc2cc1.Brc1cc2[C@]3(OC(=C([C@@]43c3c(NC4=O)cccc3)C#N)N)C(=O)Nc2cc1
Title of publication	Umpolung Strategy for the Synthesis of Chiral Dispiro[2-amino-4,5-dihydrofuran-3-carbonitrile]bisoxindoles
Authors of publication	Chen, Li-Jun; Yu, Jin-Hang; He, Bin; Xie, Jian-Wu; Liu, Yuan-Xiu; Zhu, Wei-Dong
Journal of publication	The Journal of Organic Chemistry
Year of publication	2020
a	9.362 ± 0.002 Å
b	29.313 ± 0.007 Å
c	16.189 ± 0.003 Å
α	90°
β	115.546 ± 0.011°
γ	90°
Cell volume	4008.4 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0964
Residual factor for significantly intense reflections	0.0721
Weighted residual factors for significantly intense reflections	0.1382
Weighted residual factors for all reflections included in the refinement	0.1396
Goodness-of-fit parameter for all reflections included in the refinement	3.915
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038475.cif
253067	2020-06-11	cif/ Adding structures of 4038475 via cif-deposit CGI script.	4038475.cif