Crystallography Open Database

Information card for entry 1517936

Preview

Coordinates	1517936.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H33 F3 O3
Calculated formula	C35 H33 F3 O3
SMILES	FC(F)(F)[C@@](OC)(C(=O)O[C@@H]1[C@H](CCCC1)C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	trans-2-Tritylcyclohexanol as a Chiral Auxiliary in Permanganate-Mediated Oxidative Cyclization of 2-Methylenehept-5-enoates: Application to the Synthesis of trans-(+)-Linalool Oxide.
Authors of publication	Al Hazmi, Ali M.; Sheikh, Nadeem S.; Bataille, Carole J. R.; Al-Hadedi, Azzam A M; Watkin, Sam V.; Luker, Tim J.; Camp, Nicholas P.; Brown, Richard C. D.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	19
Pages of publication	5104 - 5107
a	9.3223 ± 0.0002 Å
b	15.4012 ± 0.0003 Å
c	19.5439 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2806.01 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0735
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1102
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	1.133
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517936.cif
124617	2014-10-06	cif/ Adding structures of 1517936 via cif-deposit CGI script.	1517936.cif