Crystallography Open Database

Information card for entry 1547861

Preview

Coordinates	1547861.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H28 Br2 N2 O4.5
Calculated formula	C32 H28 Br2 N2 O4.5
SMILES	Brc1ccc([C@H]2[C@@]3(C(=O)N(c4c3cccc4)C)C[C@@H]3[C@@H]2C=C(C=O)[C@H]([C@@H]3N(=O)=O)c2ccc(Br)cc2)cc1.O1CCCC1
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	23.9252 ± 0.0005 Å
b	10.3277 ± 0.0002 Å
c	12.9767 ± 0.0003 Å
α	90°
β	98.8598 ± 0.0007°
γ	90°
Cell volume	3168.18 ± 0.12 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0308
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0876
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
204887 (current)	2018-01-06	cif/ Updating files of 1547860, 1547861, 1547862, 1547863 Original log message: Adding full bibliography for 1547860--1547863.cif.	1547861.cif
202502	2017-11-02	cif/ Adding structures of 1547861 via cif-deposit CGI script.	1547861.cif