Crystallography Open Database

Information card for entry 1507396

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Structure parameters

Formula	C15 H17 Cl O2
Calculated formula	C15 H17 Cl O2
SMILES	Cl/C(=C1\C(=O)OC1C(C)C)CCc1ccccc1
Title of publication	Mild and efficient synthesis of (Z)-alpha-chloroalkylidene-beta-lactones via the PdCl2-catalyzed cyclocarbonylation of 2-alkynols.
Authors of publication	Ma, Shengming; Wu, Bin; Zhao, Shimin
Journal of publication	Organic letters
Year of publication	2003
Journal volume	5
Journal issue	23
Pages of publication	4429 - 4432
a	30.575 ± 0.004 Å
b	6.3076 ± 0.0009 Å
c	16.685 ± 0.002 Å
α	90°
β	115.39 ± 0.003°
γ	90°
Cell volume	2907 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1003
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1314
Weighted residual factors for all reflections included in the refinement	0.1489
Goodness-of-fit parameter for all reflections included in the refinement	0.893
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.	1507396.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.	1507396.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507396.cif
53889	2012-04-20	cif/ Adding structures of 1507396 via cif-deposit CGI script.	1507396.cif