Crystallography Open Database

Information card for entry 1506977

Preview

Coordinates	1506977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 F3 O4 S
Calculated formula	C19 H21 F3 O4 S
Title of publication	Thermal and palladium-catalyzed [3 + 2] synthesis of cyclopentadienone acetals from cyclopropenone acetals and acetylenes.
Authors of publication	Isobe, Hiroyuki; Sato, Sota; Tanaka, Takatsugu; Tokuyama, Hidetoshi; Nakamura, Eiichi
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	20
Pages of publication	3569 - 3571
a	11.692 ± 0.0008 Å
b	8.756 ± 0.0003 Å
c	18.745 ± 0.0012 Å
α	90°
β	98.724 ± 0.003°
γ	90°
Cell volume	1896.82 ± 0.19 Å³
Cell temperature	298 K
Number of distinct elements	5
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	0.061
Residual factor for significantly intense reflections	0.056
Weighted residual factors for all reflections	0.123
Weighted residual factors for significantly intense reflections	0.123
Weighted residual factors for all reflections included in the refinement	0.123
Goodness-of-fit parameter for all reflections	0.443
Goodness-of-fit parameter for significantly intense reflections	0.456
Goodness-of-fit parameter for all reflections included in the refinement	0.456
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1506977.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506977.cif
51584	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506977, 1506978, 1506979, 1506980, 1506981, 1506982, 1506983, 1506984, 1506985, 1506986 via cif-deposit CGI script.	1506977.cif