Crystallography Open Database

Information card for entry 1547862

Preview

Coordinates	1547862.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H25 Br2 Cl3 N2 O4
Calculated formula	C31 H25 Br2 Cl3 N2 O4
SMILES	Brc1ccc([C@H]2[C@]3(C(=O)N(c4c3cccc4)C)C[C@H]3[C@@H](N(=O)=O)[C@@H](C(=C[C@H]23)C=O)c2ccc(Br)cc2)cc1.C(Cl)(Cl)Cl.Brc1ccc([C@@H]2[C@@]3(C(=O)N(c4c3cccc4)C)C[C@@H]3[C@H](N(=O)=O)[C@H](C(=C[C@@H]23)C=O)c2ccc(Br)cc2)cc1.C(Cl)(Cl)Cl
Title of publication	Organocatalytic Enantioselective Michael-Michael-Michael-Aldol Condensation Reactions: Control of Six Stereocenters in a Quadruple-Cascade Asymmetric Synthesis of Polysubstituted Spirocyclic Oxindoles.
Authors of publication	Chaudhari, Prakash D.; Hong, Bor-Cherng; Lee, Gene-Hsiang
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	22
Pages of publication	6112 - 6115
a	9.6966 ± 0.0003 Å
b	10.8744 ± 0.0003 Å
c	15.2236 ± 0.0004 Å
α	84.4918 ± 0.0007°
β	86.8253 ± 0.0008°
γ	73.5134 ± 0.0007°
Cell volume	1531.48 ± 0.08 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0333
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
204887 (current)	2018-01-06	cif/ Updating files of 1547860, 1547861, 1547862, 1547863 Original log message: Adding full bibliography for 1547860--1547863.cif.	1547862.cif
202503	2017-11-02	cif/ Adding structures of 1547862 via cif-deposit CGI script.	1547862.cif