Crystallography Open Database

Information card for entry 1514601

Preview

Coordinates	1514601.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H10 O4
Calculated formula	C8 H10 O4
SMILES	O(C(=O)[C@]12C(=O)O[C@@H]([C@H]1C2)C)C.O(C(=O)[C@@]12C(=O)O[C@H]([C@@H]1C2)C)C
Title of publication	Stereoselective intramolecular cyclopropanation through catalytic olefin activation
Authors of publication	Huang, Xueliang; Klimczyk, Sebastian; Veiros, Luís F.; Maulide, Nuno
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	3
Pages of publication	1105
a	6.6342 ± 0.0003 Å
b	7.2435 ± 0.0003 Å
c	9.0416 ± 0.0004 Å
α	101.074 ± 0.002°
β	109.754 ± 0.002°
γ	99.964 ± 0.001°
Cell volume	387.76 ± 0.03 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.034
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	Cu-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296166 (current)	2024-11-29	Removed the '_chemical_name_systematic' and '_chemical_name_common' data names that had the 'Title' placeholder value.	1514601.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1514601.cif
110195	2014-04-18	cif/ Adding structures of 1514601 via cif-deposit CGI script.	1514601.cif