Crystallography Open Database

Information card for entry 7154263

Preview

Coordinates	7154263.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H25 N O6 S
Calculated formula	C27 H25 N O6 S
SMILES	S(=O)(=O)(N1C(=O)[C@@H]([C@H](C=C1c1ccccc1)C(=O)OCC)c1ccc(OC)cc1)c1ccccc1
Title of publication	Exploring the scope of the isothiourea-mediated synthesis of dihydropyridinones.
Authors of publication	Yeh, Pei-Pei; Daniels, David S. B.; Fallan, Charlene; Gould, Eoin; Simal, Carmen; Taylor, James E.; Slawin, Alexandra M. Z.; Smith, Andrew D.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2015
Journal volume	13
Journal issue	7
Pages of publication	2177 - 2191
a	5.5082 ± 0.0017 Å
b	10.112 ± 0.002 Å
c	11.961 ± 0.002 Å
α	66.024 ± 0.017°
β	83.58 ± 0.03°
γ	78.23 ± 0.02°
Cell volume	595.6 ± 0.3 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0445
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180328 (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 7/15/42.	7154263.cif
133494	2015-03-06	cif/ Updating files of 7154263, 7154264 Original log message: Adding full bibliography for 7154263--7154264.cif.	7154263.cif
129323	2015-01-03	cif/ Adding structures of 7154263, 7154264 via cif-deposit CGI script.	7154263.cif