Crystallography Open Database

Information card for entry 4110632

Preview

Coordinates	4110632.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Br O3
Calculated formula	C18 H18 Br O3
SMILES	Brc1ccc(cc1)C(=O)O[C@@H]1[C@@]23C(=O)CCC[C@H]3C[C@@H]2CC1.Brc1ccc(cc1)C(=O)O[C@H]1[C@@]23[C@@H](C[C@H]3CCCC2=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	22.515 ± 0.006 Å
b	11.347 ± 0.003 Å
c	12.84 ± 0.003 Å
α	90°
β	106.377 ± 0.005°
γ	90°
Cell volume	3147.2 ± 1.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0927
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.1623
Weighted residual factors for all reflections included in the refinement	0.1725
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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.	4110632.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110632.cif
59432	2012-06-06	cif/ Adding structures of 4110632 via cif-deposit CGI script.	4110632.cif