Crystallography Open Database

Information card for entry 1502345

Preview

Coordinates	1502345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 Br O
Calculated formula	C17 H15 Br O
SMILES	Brc1ccc(cc1)[C@]1(C(=O)C[C@H]1c1ccccc1)C
Title of publication	Thermally induced cycloadditions of donor/acceptor carbenes.
Authors of publication	Ovalles, Stephanie R.; Hansen, Jørn H; Davies, Huw M. L.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	16
Pages of publication	4284 - 4287
a	18.9697 ± 0.0009 Å
b	6.1032 ± 0.0003 Å
c	12.078 ± 0.0006 Å
α	90°
β	95.162 ± 0.003°
γ	90°
Cell volume	1392.67 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0677
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1853
Weighted residual factors for all reflections included in the refinement	0.2174
Goodness-of-fit parameter for all reflections included in the refinement	1.137
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1502345.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502345.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502345.cif
35645	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502345 via cif-deposit CGI script.	1502345.cif