Crystallography Open Database

Information card for entry 1540740

Preview

Coordinates	1540740.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H27 N2 O2 P
Calculated formula	C32 H27 N2 O2 P
SMILES	P(=O)(C1=C(c2n(c3ccccc3c2C(=O)N(C1)C)C)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Silver-Catalyzed Oxidative Cyclization of Propargylamide-Substituted Indoles: Synthesis of Phosphorated Indoloazepinones Derivatives.
Authors of publication	Hua, Hui-Liang; Zhang, Bo-Sheng; He, Yu-Tao; Qiu, Yi-Feng; Wu, Xin-Xing; Xu, Peng-Fei; Liang, Yong-Min
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	2
Pages of publication	216 - 219
a	14.031 ± 0.0007 Å
b	8.951 ± 0.0003 Å
c	20.9862 ± 0.0011 Å
α	90°
β	106.794 ± 0.006°
γ	90°
Cell volume	2523.3 ± 0.2 Å³
Cell temperature	293.33 ± 0.1 K
Ambient diffraction temperature	293.33 ± 0.1 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	0.0916
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1396
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
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
175816 (current)	2016-02-04	cif/ Updating files of 1540740 Original log message: Adding full bibliography for 1540740.cif.	1540740.cif
171831	2016-01-01	cif/ Adding structures of 1540740 via cif-deposit CGI script.	1540740.cif