Crystallography Open Database

Information card for entry 1514140

Preview

Coordinates	1514140.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 Cl O4
Calculated formula	C18 H15 Cl O4
SMILES	O=C1C=C[C@@](O1)(C)C1=CC(=O)[C@](C1=O)(C)Cc1ccc(cc1)Cl
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	6.465 ± 0.005 Å
b	16.927 ± 0.005 Å
c	29.143 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3189 ± 3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0477
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
176729 (current)	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.	1514140.cif
129586	2015-01-13	cif/1 Fixing Z values and formulae for several entries	1514140.cif
108261	2014-03-30	cif/ Adding structures of 1514138, 1514139, 1514140 via cif-deposit CGI script.	1514140.cif