Crystallography Open Database

Information card for entry 1516758

Preview

Coordinates	1516758.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H34 O3 S
Calculated formula	C35 H34 O3 S
SMILES	S(=O)(=O)([C@H]1[C@@H]2[C@@]3(O[C@@](c4ccccc4)(c4c3cccc4)[C@]12CCCCC)c1ccccc1)c1ccc(cc1)C
Title of publication	Theory-guided discovery of unique chemical transformations of cyclopropenes.
Authors of publication	Weatherhead-Kloster, Robin A; Corey, E. J.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	1
Pages of publication	171 - 174
a	10.4287 ± 0.0019 Å
b	9.2211 ± 0.0017 Å
c	15.589 ± 0.003 Å
α	90°
β	95.126 ± 0.004°
γ	90°
Cell volume	1493.1 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0499
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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.	1516758.cif
118785	2014-06-30	cif/ Adding structures of 1516758 via cif-deposit CGI script.	1516758.cif