Crystallography Open Database

Information card for entry 1547860

Preview

Coordinates	1547860.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30.16 H25.33 Cl0.33 N O2
Calculated formula	C30.167 H25.334 Cl0.334 N O2
SMILES	ClCCl.O=C1N(c2c([C@@]31Cc1cc(c(cc1[C@H]3c1ccccc1)CO)c1ccccc1)cccc2)C
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	26.4511 ± 0.0004 Å
b	26.4511 ± 0.0004 Å
c	11.7055 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	7092.64 ± 0.19 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.0329
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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
217633 (current)	2019-08-21	cif/1: Fixing Z values and formulae	1547860.cif
204887	2018-01-06	cif/ Updating files of 1547860, 1547861, 1547862, 1547863 Original log message: Adding full bibliography for 1547860--1547863.cif.	1547860.cif
202501	2017-11-02	cif/ Adding structures of 1547860 via cif-deposit CGI script.	1547860.cif