Crystallography Open Database

Information card for entry 1554925

Preview

Coordinates	1554925.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H31 Br Cl3 N3 O4
Calculated formula	C38 H31 Br Cl3 N3 O4
SMILES	C1(=O)[C@]2(c3ccccc3N1Cc1ccccc1)[C@]1(C(=NN(C1=O)Cc1ccccc1)C)C=C([C@@H]2c1ccc(Br)cc1)C(=O)OC.C(Cl)(Cl)Cl
Title of publication	Creation of bispiro[pyrazolone-3,3′-oxindoles] via a phosphine-catalyzed enantioselective [3 + 2] annulation of the Morita‒Baylis‒Hillman carbonates with pyrazoloneyldiene oxindoles
Authors of publication	Zhang, Jing; Chan, Wai-Lun; Chen, Ligong; Ullah, Nisar; Lu, Yixin
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	13
Pages of publication	2210
a	9.1965 ± 0.0003 Å
b	9.694 ± 0.0004 Å
c	38.3086 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3415.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0252
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0597
Weighted residual factors for all reflections included in the refinement	0.0599
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
238213 (current)	2019-11-24	cif/ Adding structures of 1554925 via cif-deposit CGI script.	1554925.cif