Crystallography Open Database

Information card for entry 7152166

Preview

Coordinates	7152166.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H20 N2 O8
Calculated formula	C25 H20 N2 O8
SMILES	c1c2[C@H](OC(=O)c3ccc(cc3)N(=O)=O)[C@](C)(Cc2ccc1)COC(=O)c1ccc(cc1)N(=O)=O
Title of publication	Enantiomeric scaffolding of α-tetralone and related scaffolds by EKR (enzymatic kinetic resolution) and stereoselective ketoreduction with ketoreductases.
Authors of publication	Bhuniya, Rajib; Nanda, Samik
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	3
Pages of publication	536 - 547
a	6.717 ± 0.003 Å
b	7.176 ± 0.003 Å
c	12.147 ± 0.004 Å
α	99.024 ± 0.011°
β	99.364 ± 0.012°
γ	91.872 ± 0.011°
Cell volume	569.5 ± 0.4 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1285
Residual factor for significantly intense reflections	0.0769
Weighted residual factors for significantly intense reflections	0.1893
Weighted residual factors for all reflections included in the refinement	0.2251
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
180307 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/21.	7152166.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152166.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7152166.cif
33545	2012-02-12	../uploads/cif-deposit/cod/cif Adding structures of 7152165, 7152166 via cif-deposit CGI script.	7152166.cif