Crystallography Open Database

Information card for entry 2243188

Preview

Coordinates	2243188.cif
Structure factors	2243188.hkl
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(3a<i>S</i>,3b<i>S</i>,4a<i>S</i>,5a<i>S</i>,6<i>S</i>,7a<i>R</i>,8a<i>R</i>,8b<i>S</i>,11a<i>R</i>)-6-(Furan-3-yl)-3a,5a,8b,11a-tetramethyl-3a,4a,5,5a,6,7,7a,8b,11,11a-decahydrooxireno[2',3':4b,5]oxireno[2'',3'':2',3']cyclopenta[1',2':7,8]phenanthro[10,1-<i>bc</i>]furan-3(3a<i>H</i>)-one hemihydrate
Formula	C26 H29 O5.5
Calculated formula	C26 H29 O5.5
SMILES	O=C1C=C[C@]2(COC3=C[C@@]4([C@]5(O[C@H]5C[C@@]5([C@]64O[C@@H]6C[C@H]5c4cocc4)C)[C@@]1([C@H]23)C)C)C.O
Title of publication	Crystal structure of limonoid TS3, isolated from <i>Trichilia rubescens</i>
Authors of publication	Kenfack Tsobnang, Patrice; Tsamo Tontsa, Armelle; Mkounga, Pierre; Ephrem Nkengfack, Augustin; Tonlé Kenfack, Ignas
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	8
Pages of publication	1083 - 1086
a	12.4711 ± 0.0002 Å
b	12.0986 ± 0.0002 Å
c	13.7645 ± 0.0002 Å
α	90°
β	91.742 ± 0.001°
γ	90°
Cell volume	2075.87 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0331
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0797
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
227656 (current)	2019-11-12	cif/ hkl/ Adding structures of 2243188 via cif-deposit CGI script.	2243188.cif 2243188.hkl