Crystallography Open Database

Information card for entry 1571245

Preview

Coordinates	1571245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H23 Br Cl3 N2 O2 P
Calculated formula	C32 H23 Br Cl3 N2 O2 P
SMILES	Brc1ccc2c(=O)n(c(cc2c1)C(=C1C=C(P1(=O)C)c1ccccc1)c1ccccc1)c1ncccc1.ClC(Cl)Cl
Title of publication	Cobalt- or rhodium-catalyzed synthesis of 1,2-dihydrophosphete oxides <i>via</i> C-H activation and formal phosphoryl migration.
Authors of publication	Xu, Shengbo; Mi, Ruijie; Zheng, Guangfan; Li, Xingwei
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	16
Pages of publication	6012 - 6021
a	9.3848 ± 0.0002 Å
b	11.5366 ± 0.0003 Å
c	14.8861 ± 0.0004 Å
α	79.747 ± 0.001°
β	83.521 ± 0.001°
γ	72.5 ± 0.001°
Cell volume	1509.53 ± 0.07 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0351
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0758
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
291568 (current)	2024-05-05	cif/ Updating files of 1571245, 1571246 Original log message: Adding full bibliography for 1571245--1571246.cif.	1571245.cif
290501	2024-03-15	cif/ Adding structures of 1571245, 1571246 via cif-deposit CGI script.	1571245.cif