Crystallography Open Database

Information card for entry 7225716

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Coordinates	7225716.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-Phosphorindoline 2-oxide
Chemical name	2-Benzoyl-1-ethoxy-1-oxoazacyclohexano[3,2,1-h,i]phosphorindoline
Formula	C19 H20 N O3 P
Calculated formula	C19 H20 N O3 P
SMILES	[P@]1(=O)(OCC)N2c3c([C@@H]1C(=O)c1ccccc1)cccc3CCC2.[P@@]1(=O)(OCC)N2c3c([C@H]1C(=O)c1ccccc1)cccc3CCC2
Title of publication	Synthesis of 2-oxophosphorindolines via the copper-catalyzed intramolecular aromatic C-H insertion of diazophosphonamidates
Authors of publication	Huang, Peipei; Xu, Jiaxi
Journal of publication	RSC Adv.
Year of publication	2016
a	20.0597 ± 0.0008 Å
b	10.2411 ± 0.0003 Å
c	8.0519 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1654.13 ± 0.09 Å³
Cell temperature	142 K
Ambient diffraction temperature	142 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0382
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0835
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
184010 (current)	2016-06-28	cif/ Adding structures of 7225716 via cif-deposit CGI script.	7225716.cif