Crystallography Open Database

Information card for entry 4027153

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Structure parameters

Formula	C17 H16 O3
Calculated formula	C17 H16 O3
SMILES	OC(c1ccccc1)(CCC(=O)c1ccccc1)C=O
Title of publication	Ozonolysis of Bicyclic 1,2-Dioxines: Initial Scope and Mechanistic Insights
Authors of publication	Nicole M. Cain; Edward R. T. Tiekink; Dennis K. Taylor
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3808 - 3819
a	5.6262 ± 0.0015 Å
b	10.04 ± 0.003 Å
c	12.165 ± 0.003 Å
α	95.51 ± 0.004°
β	90.569 ± 0.006°
γ	100.99 ± 0.007°
Cell volume	671.2 ± 0.3 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0593
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1388
Weighted residual factors for all reflections included in the refinement	0.1454
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027153.cif
178450	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027153.cif
81221	2013-04-14	cif/ Adding structures of 4027153 via cif-deposit CGI script.	4027153.cif