Crystallography Open Database

Information card for entry 1514138

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Structure parameters

Formula	C18 H17 Cl O4
Calculated formula	C18 H17 Cl O4
SMILES	Clc1c(C[C@@]2(C(=O)[C@@H]([C@]3(OC(=O)C=C3)C)CC2=O)C)cccc1
Title of publication	Remarkable influence of secondary catalyst site on enantioselective desymmetrization of cyclopentenedione
Authors of publication	Manna, Madhu Sudan; Mukherjee, Santanu
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	4
Pages of publication	1627
a	6.6348 ± 0.0009 Å
b	11.6431 ± 0.0015 Å
c	10.7797 ± 0.0014 Å
α	90°
β	99.155 ± 0.008°
γ	90°
Cell volume	822.12 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0775
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0906
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1514138.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.	1514138.cif
108261	2014-03-30	cif/ Adding structures of 1514138, 1514139, 1514140 via cif-deposit CGI script.	1514138.cif