Crystallography Open Database

Information card for entry 7112096

7112095 << 7112096 >> 7112097

Preview

Coordinates	7112096.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H33 Cl O4
Calculated formula	C33 H33 Cl O4
SMILES	c1(c(cc(c2c1CC(C2)(C(=O)OCC)C(=O)OCC)Cl)c1ccc(cc1)CC)C#Cc1ccc(cc1)CC
Title of publication	Convenient one-step construction of yne-functionalized aryl halides through domino cyclization from tetraynes
Authors of publication	Hao Zhang; Qiong Hu; Lidong Li; Yimin Hu; Pingping Zhou; Xiaorong Zhang; Haifeng Xie; Fei Yin; Yadong Hu; Shaowu Wang
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3335
a	12.1117 ± 0.0009 Å
b	15.15 ± 0.0012 Å
c	31.225 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5729.5 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0895
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1541
Weighted residual factors for all reflections included in the refinement	0.1801
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
301857 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112096.cif
180234	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/20.	7112096.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112096.cif
105503	2014-03-12	cif/ Adding structures of 7112094, 7112095, 7112096 via cif-deposit CGI script.	7112096.cif