Crystallography Open Database

Information card for entry 1514513

Preview

Coordinates	1514513.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 Br O4
Calculated formula	C21 H21 Br O4
SMILES	Brc1ccc([C@@]2([C@H](C(=O)Oc3ccccc3)C2)C(=O)OC(C)(C)C)cc1
Title of publication	Rhodium-catalyzed enantioselective cyclopropanation of electron deficient alkenes.
Authors of publication	Wang, Hengbin; Guptill, David M.; Alvarez, Adrian Varela; Musaev, Djamaladdin G.; Davies, Huw M. L.
Journal of publication	Chemical science (Royal Society of Chemistry : 2010)
Year of publication	2013
Journal volume	4
Journal issue	7
Pages of publication	2844 - 2850
a	6.0402 ± 0.0002 Å
b	15.4144 ± 0.0004 Å
c	20.729 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1930 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0604
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0916
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
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.	1514513.cif
110168	2014-04-18	cif/ Adding structures of 1514512, 1514513 via cif-deposit CGI script.	1514513.cif