Crystallography Open Database

Information card for entry 4506580

Preview

Coordinates	4506580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H28 O6
Calculated formula	C23 H28 O6
SMILES	COc1cc2c(c(c1O)O)C(C)(C)CC12CC(C)(C)c2c1cc(c(c2O)O)OC
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	8.9227 ± 0.0018 Å
b	14.534 ± 0.003 Å
c	15.883 ± 0.003 Å
α	90°
β	92.475 ± 0.003°
γ	90°
Cell volume	2057.8 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.0529
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1271
Weighted residual factors for all reflections included in the refinement	0.1351
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
179601 (current)	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.	4506580.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506580.cif
66234	2012-09-09	cif/ Adding structures of 4506580 via cif-deposit CGI script.	4506580.cif