Crystallography Open Database

Information card for entry 7112095

7112094 << 7112095 >> 7112096

Preview

Coordinates	7112095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H25 Cl O4
Calculated formula	C29 H25 Cl O4
SMILES	C1(Cc2c(cc(c(c2C1)C#Cc1ccccc1)c1ccccc1)Cl)(C(=O)OCC)C(=O)OCC
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	9.493 ± 0.0012 Å
b	32.264 ± 0.004 Å
c	7.8878 ± 0.001 Å
α	90°
β	90.902 ± 0.002°
γ	90°
Cell volume	2415.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0695
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1378
Weighted residual factors for all reflections included in the refinement	0.1519
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	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.	7112095.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.	7112095.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112095.cif
105503	2014-03-12	cif/ Adding structures of 7112094, 7112095, 7112096 via cif-deposit CGI script.	7112095.cif