Crystallography Open Database

Information card for entry 7153131

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Structure parameters

Formula	C18 H18 O6
Calculated formula	C18 H18 O6
SMILES	O1C(=C[C@H]2[C@H](COC2=O)[C@@]1(CC(=O)c1ccccc1)C)C(=O)OC
Title of publication	Catalytic cascade hydroalkoxylation/isomerization/[4 + 2] cycloaddition using enyne alcohols as latent dienes or dienophiles.
Authors of publication	Guo, Rui; Li, Kang-Nan; Gong, Liu-Zhu
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	39
Pages of publication	6707 - 6712
a	9.0858 ± 0.0003 Å
b	10.4482 ± 0.0004 Å
c	17.2738 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1639.81 ± 0.1 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7153131.cif
180317	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/31.	7153131.cif
88974	2013-10-09	cif/ Adding structures of 7153130, 7153131, 7153132 via cif-deposit CGI script.	7153131.cif