Crystallography Open Database

Information card for entry 1546374

Preview

Coordinates	1546374.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H28 Br2 O3
Calculated formula	C31 H28 Br2 O3
SMILES	Brc1ccc([C@H](O)[C@@H](Cc2ccccc2)C(=O)[C@@H]([C@@H](O)c2ccc(Br)cc2)Cc2ccccc2)cc1
Title of publication	Sequential Catalysis of Phosphine Oxide for Stereoselective Synthesis of Stereopentads.
Authors of publication	Kotani, Shunsuke; Kai, Kosuke; Sugiura, Masaharu; Nakajima, Makoto
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	13
Pages of publication	3672 - 3675
a	10.1299 ± 0.001 Å
b	8.6369 ± 0.0008 Å
c	15.8434 ± 0.0015 Å
α	90°
β	93.226 ± 0.002°
γ	90°
Cell volume	1384 ± 0.2 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1028
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1763
Weighted residual factors for all reflections included in the refinement	0.2072
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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
200734 (current)	2017-09-12	cif/ Updating files of 1546374 Original log message: Adding full bibliography for 1546374.cif.	1546374.cif
198098	2017-06-23	cif/ Adding structures of 1546374 via cif-deposit CGI script.	1546374.cif