Crystallography Open Database

Information card for entry 4517850

Preview

Coordinates	4517850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 O2
Calculated formula	C20 H18 O2
Title of publication	Asymmetric CpxRh(III)-Catalyzed Acrylic Acid C‒H Functionalization with Allenes Provides Chiral γ-Lactones
Authors of publication	Wang, Shou-Guo; Cramer, Nicolai
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	8231 - 8236
a	6.53867 ± 0.00007 Å
b	6.85703 ± 0.00006 Å
c	35.6756 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1599.55 ± 0.03 Å³
Cell temperature	140.01 ± 0.13 K
Ambient diffraction temperature	140.01 ± 0.13 K
Number of distinct elements	3
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	0.0264
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0655
Weighted residual factors for all reflections included in the refinement	0.0663
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
257045 (current)	2020-10-04	cif/ Updating files of 4517850 Original log message: Adding full bibliography for 4517850.cif.	4517850.cif
254234	2020-07-14	cif/ Adding structures of 4517850 via cif-deposit CGI script.	4517850.cif