Crystallography Open Database

Information card for entry 1548689

Preview

Coordinates	1548689.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 Br O2
Calculated formula	C13 H15 Br O2
SMILES	Brc1ccc(cc1)[C@@H](C=C)C(C)(C)C(=O)O
Title of publication	Construction of Vicinal Tertiary and All Carbon Quaternary Centers by Catalytic Asymmetric Claisen Rearrangement of Enolphosphonates
Authors of publication	Jiajing Tan; Cheol-Hong Cheon; Hisashi Yamamoto
Journal of publication	Angewandte Chemie Int Ed Engl
Year of publication	2012
Journal volume	51
Pages of publication	8264 - 8267
a	7.8343 ± 0.0017 Å
b	8.548 ± 0.0019 Å
c	37.351 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	2501.3 ± 0.9 Å³
Ambient diffraction temperature	100 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	0.0828
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.1225
Goodness-of-fit parameter for all reflections included in the refinement	0.794
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1548689.cif
205220	2018-01-15	cif/ Adding structures of 1548689 via cif-deposit CGI script.	1548689.cif