Crystallography Open Database

Information card for entry 4125017

Preview

Coordinates	4125017.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H25 Br O3
Calculated formula	C23 H25 Br O3
SMILES	Brc1ccc([C@@H]2[C@H](C[C@H](C2)C(=O)OC(C)(C)C)C(=O)c2ccccc2)cc1
Title of publication	Enantioselective Photocatalytic [3 + 2] Cycloadditions of Aryl Cyclopropyl Ketones.
Authors of publication	Amador, Adrian G.; Sherbrook, Evan M.; Yoon, Tehshik P.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	14
Pages of publication	4722 - 4725
a	5.633 ± 0.002 Å
b	16.777 ± 0.007 Å
c	21.917 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	2071.3 ± 1.4 Å³
Cell temperature	100 K
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	0.0449
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
182505 (current)	2016-05-04	cif/ Updating files of 4125017 Original log message: Adding full bibliography for 4125017.cif.	4125017.cif
180583	2016-03-30	cif/ Adding structures of 4125017 via cif-deposit CGI script.	4125017.cif