Crystallography Open Database

Information card for entry 1547555

Preview

Coordinates	1547555.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H23 Br O3
Calculated formula	C23 H23 Br O3
SMILES	Brc1ccc(C2=C[C@@H]([C@H](O2)C(=C)C(=O)OCC(C)C)c2ccccc2)cc1
Title of publication	Organocatalytic Enantioselective [1 + 4] Annulation of Morita-Baylis-Hillman Carbonates with Electron-Deficient Olefins: Access to Chiral 2,3-Dihydrofuran Derivatives.
Authors of publication	Cheng, Yuyu; Han, Yuzhe; Li, Pengfei
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	18
Pages of publication	4774 - 4777
a	5.5574 ± 0.0002 Å
b	11.2786 ± 0.0004 Å
c	16.5421 ± 0.0006 Å
α	90°
β	99.257 ± 0.001°
γ	90°
Cell volume	1023.35 ± 0.06 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0359
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.133
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
201706 (current)	2017-10-05	cif/ Adding structures of 1547555 via cif-deposit CGI script.	1547555.cif