Crystallography Open Database

Information card for entry 4027324

Preview

Coordinates	4027324.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H58 B Cl6 N O2
Calculated formula	C62 H58 B Cl6 N O2
SMILES	[N+]1([C@H](c2c(c3c(C=1)ccc1c3cccc1)c1c(cc2)cccc1)C)[C@@H]1[C@@H](OC(OC1)(C)C)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
Title of publication	Asymmetric Epoxidation Using Iminium Salt Organocatalysts Featuring Dynamically Controlled Atropoisomerism
Authors of publication	Philip C. Bulman Page; Christopher J. Bartlett; Yohan Chan; David Day; Phillip Parker; Benjamin R. Buckley; Geracimos A. Rassias; Alexandra M. Z. Slawin; Steven M. Allin; Jérôme Lacour; André Pinto
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6128 - 6138
a	11.458 ± 0.002 Å
b	17.247 ± 0.003 Å
c	27.663 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	5466.7 ± 1.8 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.3058
Residual factor for significantly intense reflections	0.1056
Weighted residual factors for significantly intense reflections	0.2036
Weighted residual factors for all reflections included in the refinement	0.2796
Goodness-of-fit parameter for all reflections included in the refinement	0.882
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
178452 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/73.	4027324.cif
81400	2013-04-15	cif/ Adding structures of 4027324 via cif-deposit CGI script.	4027324.cif