Crystallography Open Database

Information card for entry 4037869

Preview

Coordinates	4037869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H30 Br Cl N4 O5
Calculated formula	C37 H30 Br Cl N4 O5
SMILES	Brc1cc2c(cc1)N(C(=O)[C@@]12[C@]2(c3cc(ccc3N(C2=O)Cc2ccccc2)Cl)[C@H]([C@@H]2CC(=O)NN12)C(=O)OCC)Cc1ccccc1.Brc1cc2c(cc1)N(C(=O)[C@]12[C@@]2(c3cc(ccc3N(C2=O)Cc2ccccc2)Cl)[C@@H]([C@H]2CC(=O)NN12)C(=O)OCC)Cc1ccccc1
Title of publication	Base Catalyzed Abnormal [3 + 2]-Cycloaddition between Isatin N,N'-Cyclic Azomethine Imine 1,3-Dipole and 3-Methyleneoxindole for the One-step Construction of Tetracyclic Bispirooxindoles.
Authors of publication	Song, Xiang-Jia; Ren, Hong-Xia; Xiang, Min; Li, Chen-Yi; Tian, Fang; Wang, Li-Xin
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	15.7459 ± 0.0008 Å
b	10.4802 ± 0.0004 Å
c	20.5472 ± 0.0007 Å
α	90°
β	105.505 ± 0.004°
γ	90°
Cell volume	3267.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0573
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
247323 (current)	2020-01-29	cif/ Adding structures of 4037869 via cif-deposit CGI script.	4037869.cif