Crystallography Open Database

Information card for entry 4517361

Preview

Coordinates	4517361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H35 I N O5 P
Calculated formula	C30 H35 I N O5 P
SMILES	Ic1c(N(P(=O)(c2cccc(OC)c2)c2cccc(OC)c2)CC(=C)C(=O)OC(C)(C)C)c(cc(c1)C)C
Title of publication	Asymmetric Synthesis of Axially Chiral Phosphamides via Atroposelective N-Allylic Alkylation
Authors of publication	Yang, Guo-Hui; Zheng, Hanliang; Li, Xin; Cheng, Jin-Pei
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	2324 - 2333
a	9.1592 ± 0.0018 Å
b	11.449 ± 0.002 Å
c	27.96 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2932 ± 1 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
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	0.0333
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0614
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257046 (current)	2020-10-04	cif/ Updating files of 4517361 Original log message: Adding full bibliography for 4517361.cif.	4517361.cif
247348	2020-01-30	cif/ Adding structures of 4517361 via cif-deposit CGI script.	4517361.cif