Crystallography Open Database

Information card for entry 7155308

Preview

Coordinates	7155308.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H23 Cl3 N2 O3 S
Calculated formula	C31 H23 Cl3 N2 O3 S
SMILES	C(Cl)(Cl)Cl.o1c(ccc1)[C@@H]1[C@@]2(C(=O)N(c3c2cccc3)Cc2ccccc2)NC(=S)[C@@]21Cc1ccccc1C2=O
Title of publication	Catalytic enantioselective cascade Michael/cyclization reaction of 3-isothiocyanato oxindoles with exocyclic α,β-unsaturated ketones en route to 3,2'-pyrrolidinyl bispirooxindoles.
Authors of publication	Kayal, Satavisha; Mukherjee, Santanu
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	43
Pages of publication	10175 - 10179
a	8.0194 ± 0.0005 Å
b	16.8849 ± 0.0011 Å
c	20.7855 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2814.5 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0386
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0683
Weighted residual factors for all reflections included in the refinement	0.0705
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
188288 (current)	2016-11-08	cif/ Updating files of 7155308 Original log message: Adding full bibliography for 7155308.cif.	7155308.cif
187293	2016-10-12	cif/ Adding structures of 7155308 via cif-deposit CGI script.	7155308.cif