Crystallography Open Database

Information card for entry 4506579

Preview

Structure parameters

Formula	C23 H18 Cl2 O3
Calculated formula	C23 H18 Cl2 O3
SMILES	c1(ccc(cc1)C1=CC(C)(c2ccc(cc2)Cl)c2c(c(c(cc2)OC)O)O1)Cl
Title of publication	Diversity-Oriented Synthesis of Chromenes via Metal-Free Domino Reactions from Ketones and Phenols.
Authors of publication	Xue, Wei-Jian; Li, Qi; Gao, Fang-Fang; Zhu, Yan-Ping; Wang, Jun-Gang; Zhang, Wei; Wu, An-Xin
Journal of publication	ACS combinatorial science
Year of publication	2012
Journal volume	14
Journal issue	8
Pages of publication	478 - 483
a	6.801 ± 0.01 Å
b	8.232 ± 0.012 Å
c	28.08 ± 0.04 Å
α	95.03 ± 0.02°
β	90.61 ± 0.02°
γ	91.551 ± 0.019°
Cell volume	1565 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1714
Residual factor for significantly intense reflections	0.1574
Weighted residual factors for significantly intense reflections	0.3464
Weighted residual factors for all reflections included in the refinement	0.3702
Goodness-of-fit parameter for all reflections included in the refinement	1.363
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4506579.cif
179601	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/65.	4506579.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506579.cif
66233	2012-09-09	cif/ Adding structures of 4506579 via cif-deposit CGI script.	4506579.cif