Crystallography Open Database

Information card for entry 1517084

Preview

Structure parameters

Chemical name	(6aS,10aS)-1,3-dimethoxy-7,10a-dimethyl- 6a,9,10,10a-tetrahydro-6H-benzo[c]chromene
Formula	C17 H22 O3
Calculated formula	C17 H22 O3
SMILES	O1c2c([C@]3(CCC=C([C@@H]3C1)C)C)c(OC)cc(OC)c2.O1c2c([C@@]3(CCC=C([C@H]3C1)C)C)c(OC)cc(OC)c2
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	7.286 ± 0.0004 Å
b	10.506 ± 0.0007 Å
c	10.585 ± 0.0009 Å
α	107.314 ± 0.003°
β	99.739 ± 0.003°
γ	102.947 ± 0.003°
Cell volume	729.25 ± 0.09 Å³
Cell temperature	298 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0637
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.149
Weighted residual factors for all reflections included in the refinement	0.1702
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1517084.cif
176435	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.	1517084.cif
120055	2014-07-11	cif/ Adding structures of 1517084 via cif-deposit CGI script.	1517084.cif