Crystallography Open Database

Information card for entry 4514639

Preview

Coordinates	4514639.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H29 B O3
Calculated formula	C24 H29 B O3
SMILES	O=C(c1ccccc1)[C@](c1ccccc1)(CC)C(=C)B1OC(C)(C)C(O1)(C)C
Title of publication	Design and Synthesis of WJ-Phos, and Application in Cu-Catalyzed Enantioselective Boroacylation of 1,1-Disubstituted Allenes
Authors of publication	Han, Jie; Zhou, Wei; Zhang, Pei-Chao; Wang, Huamin; Zhang, Ronghua; Wu, Hai-Hong; Zhang, Junliang
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	8
Pages of publication	6890
a	8.8534 ± 0.0001 Å
b	12.6813 ± 0.0001 Å
c	18.9601 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2128.7 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
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	0.0321
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0822
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
219822 (current)	2019-10-28	cif/ Adding structures of 4514639 via cif-deposit CGI script.	4514639.cif