Crystallography Open Database

Information card for entry 8000126

Preview

Coordinates	8000126.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 O4
Calculated formula	C15 H16 O4
SMILES	O(C1=CC=COC(c2c1c(OC)ccc2)C)C(=O)C
Title of publication	Peri-selectivity in Thermolysis of Acyloxybenzocyclobutenes Possessing α,β-Unsaturated Carbonyl Group: Synthesis of 2-Benzoxocin Derivatives
Authors of publication	Hamura, Toshiyuki; Kawano, Nobuyuki; Matsumoto, Takashi; Suzuki, Keisuke
Journal of publication	Chemistry Letters
Year of publication	2006
Journal volume	35
Journal issue	7
Pages of publication	730
a	7.1817 ± 0.0015 Å
b	7.7763 ± 0.0014 Å
c	12.0743 ± 0.0015 Å
α	106.954 ± 0.005°
β	95.431 ± 0.007°
γ	96.397 ± 0.011°
Cell volume	635.23 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0578
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1436
Weighted residual factors for all reflections included in the refinement	0.1462
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8000126.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8000126.cif
94274	2014-01-22	cif/ Adding structures of 8000126 via cif-deposit CGI script.	8000126.cif