Crystallography Open Database

Information card for entry 4027322

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Structure parameters

Formula	C51 H48 B N O2
Calculated formula	C51 H48 B N O2
SMILES	[N+]1([C@@H](c2c(c3c(C=1)cccc3)cccc2)C)[C@@H]1[C@@H](OC(OC1)(C)C)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
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	11.283 ± 0.002 Å
b	15.681 ± 0.003 Å
c	22.336 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3951.9 ± 1.4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
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	0.0895
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.12
Goodness-of-fit parameter for all reflections included in the refinement	0.96
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027322.cif
178452	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.	4027322.cif
81398	2013-04-15	cif/ Adding structures of 4027322 via cif-deposit CGI script.	4027322.cif