Crystallography Open Database

Information card for entry 1506556

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Structure parameters

Formula	C15 H11 Cl O3
Calculated formula	C15 H11 Cl O3
SMILES	Clc1cc(ccc1)[C@@H]1OC(=O)[C@@H]1Oc1ccccc1.Clc1cc(ccc1)[C@H]1OC(=O)[C@H]1Oc1ccccc1
Title of publication	Formation of disubstituted beta-lactones using bifunctional catalysis.
Authors of publication	Calter, Michael A.; Tretyak, Olexandr A.; Flaschenriem, Christine
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	9
Pages of publication	1809 - 1812
a	7.8832 ± 0.0012 Å
b	17.578 ± 0.003 Å
c	9.3048 ± 0.0014 Å
α	90°
β	93.894 ± 0.002°
γ	90°
Cell volume	1286.4 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1605
Residual factor for significantly intense reflections	0.1329
Weighted residual factors for significantly intense reflections	0.2569
Weighted residual factors for all reflections included in the refinement	0.2689
Goodness-of-fit parameter for all reflections included in the refinement	1.38
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.	1506556.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.	1506556.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506556.cif
50399	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506556 via cif-deposit CGI script.	1506556.cif