Crystallography Open Database

Information card for entry 2238924

Preview

Coordinates	2238924.cif
Original IUCr paper	HTML

Structure parameters

Common name	13-(<i>N</i>,<i>N</i>-Dimethylamino)micheliolide 0.08-hydrate
Chemical name	(3<i>R</i>,3a<i>S</i>,9<i>R</i>,9a<i>S</i>,9b<i>S</i>)-3-[(Dimethylamino)methyl]-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9,9a-octahydroazuleno[4,5-<i>b</i>]furan-2(9b<i>H</i>)-one 0.08-hydrate
Formula	C17 H27.16 N O3.08
Calculated formula	C17 H27.156 N O3.078
SMILES	CN(C[C@@H]1C(=O)O[C@H]2[C@H]1CCC(=C1[C@@H]2[C@](C)(O)CC1)C)C
Title of publication	13-(<i>N</i>,<i>N</i>-Dimethylamino)micheliolide 0.08-hydrate
Authors of publication	Bommagani, Shobanbabu; Penthala, Narsimha Reddy; Janganati, Venumadhav; Parkin, Sean; Crooks, Peter A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1789 - o1790
a	9.1329 ± 0.0002 Å
b	10.5227 ± 0.0002 Å
c	16.7194 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1606.78 ± 0.05 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0254
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0666
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238924.cif
92342	2014-01-12	cif/ Adding structures of 2238924 via cif-deposit CGI script.	2238924.cif