Crystallography Open Database

Information card for entry 4132000

4131999 << 4132000 >> 4132001

Preview

Coordinates	4132000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 O
Calculated formula	C20 H22 O
SMILES	O=C(c1ccccc1)[C@H]1CC(C[C@@H]1c1ccccc1)(C)C
Title of publication	Diastereo- and Enantioselective Formal [3 + 2] Cycloaddition of Cyclopropyl Ketones and Alkenes via Ti-Catalyzed Radical Redox Relay.
Authors of publication	Hao, Wei; Harenberg, Johannes H.; Wu, Xiangyu; MacMillan, Samantha N.; Lin, Song
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	10
Pages of publication	3514 - 3517
a	5.8408 ± 0.0001 Å
b	16.7324 ± 0.0004 Å
c	7.8935 ± 0.0002 Å
α	90°
β	92.485 ± 0.002°
γ	90°
Cell volume	770.71 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0266
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0706
Weighted residual factors for all reflections included in the refinement	0.0715
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
242043 (current)	2019-11-25	cif/ Adding structures of 4132000 via cif-deposit CGI script.	4132000.cif