Crystallography Open Database

Information card for entry 4131999

4131998 << 4131999 >> 4132000

Preview

Coordinates	4131999.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H38 O2
Calculated formula	C32 H38 O2
SMILES	O=C(c1ccccc1)[C@H]1CC(C[C@@H]1c1cc2CC[C@H]3[C@@H]4CCC(=O)[C@]4(CC[C@@H]3c2cc1)C)(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	13.24067 ± 0.00007 Å
b	7.76255 ± 0.00004 Å
c	24.8383 ± 0.00013 Å
α	90°
β	91.3423 ± 0.0005°
γ	90°
Cell volume	2552.21 ± 0.02 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	0.0318
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
242041 (current)	2019-11-25	cif/ Adding structures of 4131999 via cif-deposit CGI script.	4131999.cif