Crystallography Open Database

Information card for entry 4034011

Preview

Structure parameters

Formula	C33 H30 Br N5 O4
Calculated formula	C33 H30 Br N5 O4
SMILES	Brc1ccc(cc1)[C@@H]1[C@@]2(c3ccccc3N(C)C2=O)C(=C(N)[C@]21C(=O)N(N=C2C)c1ccccc1)C#N.O=C(OCC)C
Title of publication	Bifunctional Squaramide-Catalyzed Asymmetric [3 + 2] Cyclization of 2-(1-Methyl-2-oxoindolin-3-yl)malononitriles with Unsaturated Pyrazolones To Construct Spirooxindole-Fused Spiropyrazolones.
Authors of publication	Lin, Ye; Zhao, Bo-Liang; Du, Da-Ming
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	16
Pages of publication	10209 - 10220
a	13.207 ± 0.003 Å
b	13.296 ± 0.003 Å
c	34.839 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	6118 ± 2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153.15 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	0.0528
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	1.136
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.	4034011.cif
222570	2019-11-04	cif/ Adding structures of 4034011 via cif-deposit CGI script.	4034011.cif