Crystallography Open Database

Information card for entry 1503270

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Structure parameters

Formula	C15 H21 Cl O4
Calculated formula	C15 H21 Cl O4
SMILES	Cl[C@H](C(=O)OC(C)(C)C)[C@H]([C@@H](Cc1ccccc1)O)O
Title of publication	α-Chloro-β,γ-ethylenic esters: enantiocontrolled synthesis and substitutions.
Authors of publication	Genna, Douglas T.; Hencken, Christopher P.; Siegler, Maxime A.; Posner, Gary H.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	20
Pages of publication	4694 - 4697
a	11.152 ± 0.0007 Å
b	20.0693 ± 0.0009 Å
c	15.1565 ± 0.0008 Å
α	90°
β	111.331 ± 0.007°
γ	90°
Cell volume	3159.8 ± 0.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0539
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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.	1503270.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.	1503270.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503270.cif
37145	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503270 via cif-deposit CGI script.	1503270.cif