Crystallography Open Database

Information card for entry 4110635

Preview

Coordinates	4110635.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 Br O3
Calculated formula	C19 H19 Br O3
SMILES	Brc1ccc(C(=O)O[C@@H]2[C@@]34[C@H]([C@@H]5CC[C@@H]([C@H]45)C2)CCC3=O)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	7.6996 ± 0.0013 Å
b	14.279 ± 0.003 Å
c	15.933 ± 0.003 Å
α	88 ± 0.003°
β	77.06 ± 0.002°
γ	76.47 ± 0.003°
Cell volume	1659.6 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0912
Goodness-of-fit parameter for all reflections included in the refinement	0.964
Diffraction radiation probe	x-ray
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.	4110635.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110635.cif
59435	2012-06-06	cif/ Adding structures of 4110635 via cif-deposit CGI script.	4110635.cif