Crystallography Open Database

Information card for entry 1515501

Preview

Coordinates	1515501.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H41 B F4 N2 O3
Calculated formula	C36 H41 B F4 N2 O3
SMILES	[F-][B](F)(F)F.CC(O)C.CCCn1c2cccc3c2c(c2c1cccc2OC)c1c([n+]3c2c(C)cc(cc2C)C)cccc1OC
Title of publication	Highly selective additions of hydride and organolithium nucleophiles to helical carbenium ions
Authors of publication	Guin, Joyram; Besnard, Céline; Pattison, Philip; Lacour, Jérôme
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	3
Pages of publication	425
a	10.639 ± 0.005 Å
b	14.831 ± 0.005 Å
c	20.681 ± 0.005 Å
α	90°
β	96.24 ± 0.015°
γ	90°
Cell volume	3244 ± 2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for all reflections	0.0624
Weighted residual factors for significantly intense reflections	0.058
Weighted residual factors for all reflections included in the refinement	0.0624
Goodness-of-fit parameter for all reflections included in the refinement	1.1999
Diffraction radiation wavelength	0.7015 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1515501.cif
111841	2014-04-28	cif/ Adding structures of 1515501, 1515502 via cif-deposit CGI script.	1515501.cif