Crystallography Open Database

Information card for entry 1544169

Preview

Coordinates	1544169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H36 O3
Calculated formula	C31 H36 O3
SMILES	Oc1c(C(C)(C)C)cc(cc1C(C)(C)C)/C(=C(\c1ccccc1)c1ccc(cc1)C)C(=O)OC
Title of publication	Metathesis Reaction of Diazo Compounds and para-Quinone Methides for C-C Double Bond Formation: Synthesis of Tetrasubstituted Alkenes and Quinolinones.
Authors of publication	Huang, Bo; Shen, Yangyong; Mao, Zhenjun; Liu, Yu; Cui, Sunliang
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	19
Pages of publication	4888 - 4891
a	9.6348 ± 0.0006 Å
b	11.1945 ± 0.0008 Å
c	13.2323 ± 0.0011 Å
α	107.248 ± 0.007°
β	100.253 ± 0.006°
γ	93.543 ± 0.005°
Cell volume	1331.24 ± 0.18 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0892
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1515
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
187979 (current)	2016-11-06	cif/ Updating files of 1544166, 1544167, 1544168, 1544169, 1544170 Original log message: Adding full bibliography for 1544166--1544170.cif.	1544169.cif
186667	2016-09-21	cif/ Adding structures of 1544169 via cif-deposit CGI script.	1544169.cif