Crystallography Open Database

Information card for entry 1517935

Preview

Coordinates	1517935.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H33 N O7 S
Calculated formula	C19 H33 N O7 S
SMILES	CC(C)([C@@H]1CC[C@@](CO)(C(=O)N2[C@@H]3[C@@]4(CS2(=O)=O)CC[C@@H](C3)C4(C)C)O1)O.O
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	14.3472 ± 0.0014 Å
b	17.3099 ± 0.0013 Å
c	8.191 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2034.2 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	1517935.cif
124616	2014-10-06	cif/ Adding structures of 1517935 via cif-deposit CGI script.	1517935.cif