Crystallography Open Database

Information card for entry 4506581

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Structure parameters

Formula	C17 H24 O3
Calculated formula	C17 H24 O3
SMILES	C1(C(=C(c2c1cc(c(c2O)O)OC)CC)C)(CC)CC
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	8.362 ± 0.002 Å
b	16.147 ± 0.004 Å
c	11.767 ± 0.003 Å
α	90°
β	96.513 ± 0.004°
γ	90°
Cell volume	1578.5 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0739
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.2021
Weighted residual factors for all reflections included in the refinement	0.2112
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4506581.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.	4506581.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506581.cif
66235	2012-09-09	cif/ Adding structures of 4506581 via cif-deposit CGI script.	4506581.cif