Crystallography Open Database

Information card for entry 1517083

Preview

Coordinates	1517083.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(4aS,8S,8aS)-4,7,8a-trimethyl-8-[(p-methylphenylsulfonyl)methyl]- 1,2,4a,5,8,8a-hexahydronaphthalene
Formula	C21 H28 O2 S
Calculated formula	C21 H28 O2 S
SMILES	S(=O)(=O)(c1ccc(cc1)C)C[C@H]1C(=CC[C@@H]2[C@]1(C)CCC=C2C)C.S(=O)(=O)(c1ccc(cc1)C)C[C@@H]1C(=CC[C@H]2[C@@]1(C)CCC=C2C)C
Title of publication	Mercuric triflate-catalyzed tandem cyclization leading to polycarbocycles.
Authors of publication	Imagawa, Hiroshi; Iyenaga, Tomoaki; Nishizawa, Mugio
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	3
Pages of publication	451 - 453
a	7.841 ± 0.0002 Å
b	13.755 ± 0.0005 Å
c	17.44 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1880.96 ± 0.13 Å³
Cell temperature	298 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c 21 b
Hall space group symbol	P -2bc -2c
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1316
Goodness-of-fit parameter for all reflections included in the refinement	1.193
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.	1517083.cif
120054	2014-07-11	cif/ Adding structures of 1517083 via cif-deposit CGI script.	1517083.cif