Crystallography Open Database

Information card for entry 2238298

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Structure parameters

Chemical name	8-Chloromethyl-5-(2,5-dioxooxolan-3-yl)-3,3a,4,5-tetrahydro-1<i>H</i>-naphtho[1,2-<i>c</i>]furan-1,3-dione
Formula	C17 H13 Cl O6
Calculated formula	C17 H13 Cl O6
SMILES	ClCc1ccc2[C@@H]([C@H]3C(=O)OC(=O)C3)C[C@@H]3C(=O)OC(=O)[C@@H]3c2c1.ClCc1ccc2[C@H]([C@@H]3C(=O)OC(=O)C3)C[C@H]3C(=O)OC(=O)[C@H]3c2c1
Title of publication	8-Chloromethyl-5-(2,5-dioxooxolan-3-yl)-3,3a,4,5-tetrahydro-1<i>H</i>-naphtho[1,2-<i>c</i>]furan-1,3-dione
Authors of publication	Guo, Y. Z.; Song, Y. Z.; Liu, J. G.; Yang, S. Y.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	7
Pages of publication	o1031 - o1032
a	6.8988 ± 0.0015 Å
b	9.14 ± 0.002 Å
c	11.95 ± 0.003 Å
α	80.937 ± 0.009°
β	75.365 ± 0.008°
γ	79.614 ± 0.008°
Cell volume	712.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238298.cif 2238298.hkl
181304	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/82.	2238298.cif 2238298.hkl
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2238298.cif 2238298.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2238298.cif 2238298.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2238298.cif 2238298.hkl
87564	2013-08-27	cif/ Adding structures of 2238298 via cif-deposit CGI script.	2238298.cif