Crystallography Open Database

Information card for entry 1516101

Preview

Coordinates	1516101.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	diphenyl
Chemical name	diphenyl
Formula	C20 H18 O5
Calculated formula	C20 H18 O5
SMILES	COC(=O)[C@@]1(O)C(=O)C[C@H]([C@H]1C(=O)c1ccccc1)c1ccccc1.COC(=O)[C@]1(O)C(=O)C[C@@H]([C@@H]1C(=O)c1ccccc1)c1ccccc1
Title of publication	Divergent stereocontrol of acid catalyzed intramolecular aldol reactions of 2,3,7-triketoesters: synthesis of highly functionalized cyclopentanones.
Authors of publication	Truong, Phong; Shanahan, Charles S.; Doyle, Michael P.
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	14
Pages of publication	3608 - 3611
a	16.4332 ± 0.0015 Å
b	5.5136 ± 0.0005 Å
c	18.3321 ± 0.0017 Å
α	90°
β	106.549 ± 0.0014°
γ	90°
Cell volume	1592.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.0778
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	1516101.cif
113739	2014-05-13	cif/ Adding structures of 1516101 via cif-deposit CGI script.	1516101.cif