Crystallography Open Database

Information card for entry 7153836

Preview

Coordinates	7153836.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 O5
Calculated formula	C23 H18 O5
SMILES	c1(O)c(cc2c(c1)O[C@]1(C[C@@H]2c2ccccc2O1)c1ccccc1)C(=O)OC.c1(O)c(cc2c(c1)O[C@@]1(C[C@H]2c2ccccc2O1)c1ccccc1)C(=O)OC
Title of publication	Catalyst-controlled regio- and stereoselective synthesis of diverse 12H-6,12-methanodibenzo[d,g][1,3]dioxocines.
Authors of publication	Xia, Likai; Cai, Hongyun; Lee, Yong Rok
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	25
Pages of publication	4386 - 4396
a	16.2287 ± 0.0009 Å
b	6.0601 ± 0.0004 Å
c	18.4712 ± 0.001 Å
α	90°
β	91.608 ± 0.001°
γ	90°
Cell volume	1815.88 ± 0.18 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.1133
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1109
Weighted residual factors for all reflections included in the refinement	0.1623
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
180324 (current)	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 7/15/38.	7153836.cif
116287	2014-06-07	cif/ Updating files of 7153835, 7153836 Original log message: Adding full bibliography for 7153835--7153836.cif.	7153836.cif
114009	2014-05-20	cif/ Adding structures of 7153835, 7153836 via cif-deposit CGI script.	7153836.cif