Crystallography Open Database

Information card for entry 1502591

Preview

Coordinates	1502591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 Br O3
Calculated formula	C16 H17 Br O3
SMILES	Brc1ccc(cc1)[C@@]1(O)COC2=C1C(=O)CC(C2)(C)C
Title of publication	Catalytic, asymmetric, interrupted Feist-Bénary reactions of α-tosyloxyacetophenones.
Authors of publication	Calter, Michael A.; Korotkov, Alexander
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	23
Pages of publication	6328 - 6330
a	6.3501 ± 0.0004 Å
b	14.4176 ± 0.0008 Å
c	16.3945 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1500.97 ± 0.16 Å³
Cell temperature	223.1 K
Ambient diffraction temperature	223 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 significantly intense reflections	0.0462
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1502591.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502591.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502591.cif
35878	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502591 via cif-deposit CGI script.	1502591.cif