Crystallography Open Database

Information card for entry 2003692

2003691 << 2003692 >> 2003693

Preview

Coordinates	2003692.cif
Original IUCr paper	HTML

Structure parameters

Formula	C11 H10 O5
Calculated formula	C11 H10 O5
SMILES	O=C1C=C[C@H]2O[C@@H]1[C@@H]1[C@H]3CO[C@H](O3)C(=O)[C@H]21
Title of publication	Adducts from the Pyrolysis of Cellulose: (1α,2β,6β,7α)-3,8-Dioxatricyclo[5.3.1.1^2,6^]dodeca-4,9-diene-11,12-dione and (1<i>R</i>)-(1α,2β,3α,6α,8β,9α)-5,13,14-Trioxatetracyclo[7.3.1.1^3,6^.0^2,8^]tetradec-10-ene-7,12-dione
Authors of publication	Gainsford, G. J.; Furneaux, R. H.; Mason, J. M.; Miller, I. J.
Journal of publication	Acta Crystallographica Section C
Year of publication	1995
Journal volume	51
Journal issue	7
Pages of publication	1369 - 1372
a	5.154 ± 0.002 Å
b	12.257 ± 0.008 Å
c	16.034 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	1012.9 ± 0.9 Å³
Cell 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 significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.0621
Goodness-of-fit parameter for significantly intense reflections	1.17
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.