Crystallography Open Database

Information card for entry 7155844

Preview

Coordinates	7155844.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(6-chlorophenanthren-9-yl)(4-nitrophenyl)methyl diethyl phosphate
Formula	C25 H23 Cl N O6 P
Calculated formula	C25 H23 Cl N O6 P
SMILES	Clc1ccc2c(c3ccccc3cc2C(OP(=O)(OCC)OCC)c2ccc(N(=O)=O)cc2)c1
Title of publication	Intramolecular Addition of Benzyl Anion to Alkyne Utilizing [1,2]-Phospha-Brook Rearrangement under Brønsted Base Catalysis
Authors of publication	Kondoh, Azusa; Ozawa, Ryosuke; Aoki, Takuma; Terada, Masahiro
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	15.6121 ± 0.0015 Å
b	11.9598 ± 0.0012 Å
c	12.8469 ± 0.0013 Å
α	90°
β	103.093 ± 0.007°
γ	90°
Cell volume	2336.4 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
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	0.0496
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
199893 (current)	2017-08-23	cif/ Adding structures of 7155844 via cif-deposit CGI script.	7155844.cif