Crystallography Open Database

Information card for entry 2003254

2003253 << 2003254 >> 2003255

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Coordinates	2003254.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	13-hydroxy-6-methoxy-4-methyl-7,12-dihydro-1,4epoxy-1H-anthra[2,3-d]-1,2- dioxepin-7,12-dione
Formula	C19 H14 O7
Calculated formula	C19 H14 O7
SMILES	c1(c2c(c(c3c1[C@@H]1OO[C@@](C3)(C)O1)OC)C(=O)c1c(cccc1)C2=O)O.c1(c2c(c(c3c1[C@H]1OO[C@](C3)(C)O1)OC)C(=O)c1c(cccc1)C2=O)O
Title of publication	A Stable Ozonide
Authors of publication	Buckleton, J. S.; Clark, G. R.; Rickard, C. E. F.
Journal of publication	Acta Crystallographica Section C
Year of publication	1995
Journal volume	51
Journal issue	3
Pages of publication	494 - 495
a	8.713 ± 0.004 Å
b	11.553 ± 0.001 Å
c	15.612 ± 0.006 Å
α	90 ± 0.02°
β	107.94 ± 0.05°
γ	90 ± 0.03°
Cell volume	1495.1 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0843
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for all reflections	0.1745
Weighted residual factors for significantly intense reflections	0.1666
Goodness-of-fit parameter for all reflections	1.018
Goodness-of-fit parameter for significantly intense reflections	1.157
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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