Crystallography Open Database

Information card for entry 7218539

Preview

Coordinates	7218539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 O4 S
Calculated formula	C14 H16 O4 S
SMILES	s1c(C2=C(C(=O)CC(O2)(C)C)C(=O)OCC)ccc1
Title of publication	Simple access to 5-carboalkoxy-2,3-dihydro-4H-pyran-4-ones via domino acylative electrocyclization: First three step total synthesis of dihydronaphthopyran-4-one class of natural products
Authors of publication	Ilangovan, Andivelu; Sakthivel, Palaniappan
Journal of publication	RSC Adv.
Year of publication	2014
a	10.4001 ± 0.0002 Å
b	20.661 ± 0.0006 Å
c	13.5979 ± 0.0004 Å
α	90°
β	91.972 ± 0.002°
γ	90°
Cell volume	2920.14 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1063
Residual factor for significantly intense reflections	0.0842
Weighted residual factors for significantly intense reflections	0.2594
Weighted residual factors for all reflections included in the refinement	0.2886
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
192220 (current)	2017-02-17	cif/7 Fixing Z values and formulae	7218539.cif
180516	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/85.	7218539.cif
125543	2014-10-18	cif/ Adding structures of 7218539 via cif-deposit CGI script.	7218539.cif