Crystallography Open Database

Information card for entry 4110633

Preview

Coordinates	4110633.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 Br O3
Calculated formula	C19 H19 Br O3
SMILES	O=C1CC[C@@H]2[C@@H]3[C@H]4CC[C@@H]3C[C@H]([C@@]124)OC(=O)c1ccc(Br)cc1
Title of publication	Solvent-Controlled Intramolecular [2 + 2] Photocycloadditions of α-Substituted Enones
Authors of publication	Stephanie M. Ng; Scott J. Bader; Marc L. Snapper
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	7315 - 7319
a	7.403 ± 0.002 Å
b	14.05 ± 0.004 Å
c	8.221 ± 0.002 Å
α	90°
β	97.826 ± 0.004°
γ	90°
Cell volume	847.1 ± 0.4 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	0.0255
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0672
Goodness-of-fit parameter for all reflections included in the refinement	0.72
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
178877 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/06.	4110633.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110633.cif
59433	2012-06-06	cif/ Adding structures of 4110633 via cif-deposit CGI script.	4110633.cif