Crystallography Open Database

Information card for entry 1504163

Preview

Coordinates	1504163.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 Br O2
Calculated formula	C18 H15 Br O2
SMILES	Brc1ccc([C@@]2(C(=C\c3ccccc3)\C2)C(=O)OC)cc1
Title of publication	Rhodium-mediated enantioselective cyclopropanation of allenes.
Authors of publication	Gregg, Timothy M.; Farrugia, Mark K.; Frost, John R.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	19
Pages of publication	4434 - 4436
a	5.7231 ± 0.0001 Å
b	12.9531 ± 0.0002 Å
c	20.0245 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1484.45 ± 0.04 Å³
Cell temperature	90 ± 1 K
Ambient diffraction temperature	90 ± 1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0153
Residual factor for significantly intense reflections	0.0147
Weighted residual factors for significantly intense reflections	0.0391
Weighted residual factors for all reflections included in the refinement	0.0392
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1504163.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504163.cif
39423	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504163 via cif-deposit CGI script.	1504163.cif