Crystallography Open Database

Information card for entry 4128103

Preview

Coordinates	4128103.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 O2
Calculated formula	C17 H16 O2
SMILES	[C@@H]1([C@H](C1)[C@H](O)c1ccccc1)C(=O)c1ccccc1.[C@H]1([C@@H](C1)[C@@H](O)c1ccccc1)C(=O)c1ccccc1
Title of publication	Rh(III)-Catalyzed C-H Activation-Initiated Directed Cyclopropanation of Allylic Alcohols.
Authors of publication	Phipps, Erik J. T.; Rovis, Tomislav
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	17
Pages of publication	6807 - 6811
a	20.049 ± 0.0006 Å
b	5.46156 ± 0.00014 Å
c	25.6163 ± 0.0008 Å
α	90°
β	107.386 ± 0.003°
γ	90°
Cell volume	2676.81 ± 0.14 Å³
Cell temperature	100.2 ± 0.4 K
Ambient diffraction temperature	100.2 ± 0.4 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1212
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
221233 (current)	2019-11-03	cif/ Adding structures of 4128103 via cif-deposit CGI script.	4128103.cif