Crystallography Open Database

Information card for entry 2243205

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Coordinates	2243205.cif
Structure factors	2243205.hkl
Original IUCr paper	HTML

Structure parameters

Common name	jatrophan
Chemical name	(2<i>R</i>,3<i>R</i>,4<i>S</i>,5<i>R</i>,7<i>S</i>,8<i>S</i>,9<i>S</i>,13<i>S</i>,14<i>S</i>,15<i>R</i>)-2,3,8,9-Tetraacetoxy-5,14-bis(benzoyloxy)-15-hydroxy-7-(isobutanoyloxy)jatropha-6(17),11(<i>E</i>)-diene
Formula	C46 H56 O15
Calculated formula	C46 H56 O15
Title of publication	Crystal and molecular structure of jatrophane diterpenoid (2<i>R</i>,3<i>R</i>,4<i>S</i>,5<i>R</i>,7<i>S</i>,8<i>S</i>,9<i>S</i>,13<i>S</i>,14<i>S</i>,15<i>R</i>)-2,3,8,9-tetraacetoxy-5,14-bis(benzoyloxy)-15-hydroxy-7-(isobutanoyloxy)jatropha-6(17),11(<i>E</i>)-diene
Authors of publication	Yang, Hequn; Zhao, Jiangyu; Talipov, Samat; Izotova, Lidiya; Aisa, Hadji Akbar; Ibragimov, Bakhtiyar
Journal of publication	Acta Crystallographica Section E
Year of publication	2019
Journal volume	75
Journal issue	12
Pages of publication	1884 - 1887
a	8.973 ± 0.0005 Å
b	20.9171 ± 0.0009 Å
c	23.9201 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	4489.5 ± 0.4 Å³
Cell temperature	104 ± 2 K
Ambient diffraction temperature	104 ± 7 K
Number of distinct elements	3
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	0.0793
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.136
Weighted residual factors for all reflections included in the refinement	0.1534
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
231079 (current)	2019-11-20	cif/ hkl/ Adding structures of 2243205 via cif-deposit CGI script.	2243205.cif 2243205.hkl