Crystallography Open Database

Information card for entry 1504287

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Structure parameters

Formula	C7 H8 O4
Calculated formula	C7 H8 O4
SMILES	C1(=O)C[C@@H]2C(=O)O[C@H]([C@@H]2O1)C
Title of publication	Stereoselective synthesis of donor-acceptor substituted cyclopropafuranones by intramolecular cyclopropanation of vinylogous carbonates: divergent synthesis of tetrahydrofuran-3-one, tetrahydropyran-3-one, and lactones.
Authors of publication	Gharpure, Santosh J.; Shukla, Manoj K.; Vijayasree, U.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	23
Pages of publication	5466 - 5469
a	6.1758 ± 0.0004 Å
b	9.0571 ± 0.0008 Å
c	12.9827 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	726.19 ± 0.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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 all reflections	0.0988
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1155
Weighted residual factors for all reflections included in the refinement	0.148
Goodness-of-fit parameter for all reflections included in the refinement	0.838
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504287.cif
176729	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 1.	1504287.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504287.cif
39572	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504287 via cif-deposit CGI script.	1504287.cif