Crystallography Open Database

Information card for entry 4130304

Preview

Coordinates	4130304.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H38 O3
Calculated formula	C23 H38 O3
SMILES	O[C@@H]1C[C@@H]2CC[C@H]3[C@H]4[C@@]([C@@H](C5(OCCO5)C)CC4)(CC[C@@H]3[C@]2(CC1)C)C
Title of publication	Ph(i-PrO)SiH2: An Exceptional Reductant for Metal-Catalyzed Hydrogen Atom Transfers.
Authors of publication	Obradors, Carla; Martinez, Ruben M.; Shenvi, Ryan A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	14
Pages of publication	4962 - 4971
a	6.2267 ± 0.0004 Å
b	6.7164 ± 0.0005 Å
c	13.4269 ± 0.0009 Å
α	77.552 ± 0.003°
β	80.072 ± 0.003°
γ	68.189 ± 0.002°
Cell volume	506.43 ± 0.06 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0309
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
240785 (current)	2019-11-25	cif/ Adding structures of 4130304 via cif-deposit CGI script.	4130304.cif