Crystallography Open Database

Information card for entry 4519020

4519019 << 4519020 >> 4519021

Preview

Coordinates	4519020.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 N O2 P
Calculated formula	C15 H16 N O2 P
SMILES	P(=O)(C(=O)NCC)(c1ccccc1)c1ccccc1
Title of publication	Catalyst-free Hydrophosphinylation of Isocyanates and Isothiocyanates under Low-Added-Solvent Conditions
Authors of publication	Huke, Cameron D.; Taylor, Laurence J.; Argent, Stephen P.; Kays, Deborah L.
Journal of publication	ACS Sustainable Chemistry & Engineering
Year of publication	2021
Journal volume	9
Journal issue	32
Pages of publication	10704 - 10709
a	8.7838 ± 0.0004 Å
b	8.7951 ± 0.0004 Å
c	20.4442 ± 0.0008 Å
α	90.45 ± 0.003°
β	93.891 ± 0.003°
γ	117.301 ± 0.004°
Cell volume	1398.88 ± 0.12 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0404
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
268443 (current)	2021-09-04	cif/ Adding structures of 4519018, 4519019, 4519020, 4519021, 4519022, 4519023, 4519024, 4519025, 4519026, 4519027 via cif-deposit CGI script.	4519020.cif