Crystallography Open Database

Information card for entry 4506578

Preview

Structure parameters

Formula	C15 H20 O3
Calculated formula	C15 H20 O3
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	22.398 ± 0.003 Å
b	15.1572 ± 0.0017 Å
c	23.824 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	8088 ± 1.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
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	0.0791
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1651
Weighted residual factors for all reflections included in the refinement	0.178
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
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.	4506578.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.	4506578.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506578.cif
66232	2012-09-09	cif/ Adding structures of 4506578 via cif-deposit CGI script.	4506578.cif