Crystallography Open Database

Information card for entry 1555350

Preview

Coordinates	1555350.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H25 N O9
Calculated formula	C25 H25 N O9
SMILES	c1c(cccc1)[C@H]1[C@H](N(=O)=O)[C@@]([C@H](C(=C1C(=O)OC)C(=O)OC)C(=O)OCC)(O)c1ccccc1.c1c(cccc1)[C@@H]1[C@@H](N(=O)=O)[C@]([C@@H](C(=C1C(=O)OC)C(=O)OC)C(=O)OCC)(O)c1ccccc1
Title of publication	Transition-Metal-Free Multicomponent Benzannulation Reactions for the Construction of Polysubstituted Benzene Derivatives.
Authors of publication	Shu, Wen-Ming; Zheng, Kai-Lu; Ma, Jun-Rui; Wu, An-Xin
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	21
Pages of publication	5216 - 5219
a	10.925 ± 0.005 Å
b	10.939 ± 0.005 Å
c	11.295 ± 0.005 Å
α	113.793 ± 0.008°
β	97.632 ± 0.008°
γ	99.629 ± 0.008°
Cell volume	1187.3 ± 0.9 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1281
Residual factor for significantly intense reflections	0.0964
Weighted residual factors for significantly intense reflections	0.3085
Weighted residual factors for all reflections included in the refinement	0.3404
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
238531 (current)	2019-11-24	cif/ Adding structures of 1555350 via cif-deposit CGI script.	1555350.cif