Crystallography Open Database

Information card for entry 4038859

Preview

Coordinates	4038859.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H34 N3 O P
Calculated formula	C39 H34 N3 O P
Title of publication	Simultaneous Formation and Functionalization of Aryliminophosphoranes Using 1,3-Dihydro-1<i>H</i>-benzimidazol-2-ones as Precursors.
Authors of publication	Pattarawarapan, Mookda; Yamano, Dolnapa; Wiriya, Nittaya; Yimklan, Saranphong; Phakhodee, Wong
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	20
Pages of publication	13330 - 13338
a	9.2046 ± 0.0002 Å
b	16.5447 ± 0.0004 Å
c	21.3255 ± 0.0005 Å
α	90°
β	91.645 ± 0.002°
γ	90°
Cell volume	3246.27 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0768
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1304
Weighted residual factors for all reflections included in the refinement	0.143
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
258716 (current)	2020-11-04	cif/ Updating files of 4038859 Original log message: Adding full bibliography for 4038859.cif.	4038859.cif
256957	2020-10-03	cif/ Adding structures of 4038859 via cif-deposit CGI script.	4038859.cif