Crystallography Open Database

Information card for entry 1514139

Preview

Structure parameters

Formula	C17 H18 O2
Calculated formula	C17 H18 O2
SMILES	c1ccccc1C[C@@]1(C(=O)C(=CC1=O)/C(=C/C)C)C
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	6.569 ± 0.008 Å
b	13.286 ± 0.017 Å
c	17.05 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	1488 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.0696
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1392
Goodness-of-fit parameter for all reflections included in the refinement	0.909
Diffraction radiation probe	x-ray
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.	1514139.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.	1514139.cif
108261	2014-03-30	cif/ Adding structures of 1514138, 1514139, 1514140 via cif-deposit CGI script.	1514139.cif