Crystallography Open Database

Information card for entry 7116092

Preview

Coordinates	7116092.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(3RS,6RS,6aRS,11bRS)-8,11-dimethoxy-6a-methyl-2-oxo-3,4,5,6,6a,7-hexahydro-2H-3,11b-methanoindeno[1,2-b]oxocin-6-yl methanesulfonate (16)
Formula	C13 H18 O2
Calculated formula	C13 H18 O2
SMILES	[C@]123[C@@H](C(=C)[C@H](CC3)O)C[C@@H](C(=O)C2)CC1.[C@@]123[C@H](C(=C)[C@@H](CC3)O)C[C@H](C(=O)C2)CC1
Title of publication	A new route to platencin via decarboxylative radical cyclization
Authors of publication	Gamal A. I. Moustafa; Yuki Saku; Hiroshi Aoyama; Takehiko Yoshimitsu
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15706
a	9.001 ± 0.011 Å
b	11.207 ± 0.013 Å
c	20.96 ± 0.02 Å
α	90°
β	90.919 ± 0.014°
γ	90°
Cell volume	2114 ± 4 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1542
Residual factor for significantly intense reflections	0.1327
Weighted residual factors for significantly intense reflections	0.3926
Weighted residual factors for all reflections included in the refinement	0.4116
Goodness-of-fit parameter for all reflections included in the refinement	1.594
Diffraction radiation probe	x-ray
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
206958 (current)	2018-03-15	Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1	7116092.cif
180274	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/60.	7116092.cif
129039	2014-12-24	cif/ Adding structures of 7116092 via cif-deposit CGI script.	7116092.cif