Crystallography Open Database

Information card for entry 2022413

2022412 << 2022413 >> 2022414

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Coordinates	2022413.cif
Structure factors	2022413.hkl
Original IUCr paper	HTML

Structure parameters

Common name	(20S,24R)-ocotillone
Chemical name	(5<i>R</i>,8<i>R</i>,9<i>R</i>,10<i>R</i>,13<i>R</i>,14<i>R</i>,17<i>S</i>)-17-[(2<i>S</i>,5<i>R</i>)-5-(2-Hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[<i>a</i>]phenanthren-3-one
Formula	C30 H50 O3
Calculated formula	C30 H50 O3
SMILES	O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@]1(CC[C@@H]2[C@]1(O[C@H](CC1)C(O)(C)C)C)C)C)C
Title of publication	Anthelmintic flavonoids and other compounds from <i>Combretum glutinosum</i> Perr. ex DC (Combretaceae) leaves
Authors of publication	Toklo, Placide M.; Yayi Ladekan, Eléonore; Linden, Anthony; Hounzangbe-Adote, Sylvie; Kouam, Siméon F.; Gbenou, Joachim D.
Journal of publication	Acta Crystallographica Section C
Year of publication	2021
Journal volume	77
Journal issue	9
a	6.37386 ± 0.00006 Å
b	12.10746 ± 0.00011 Å
c	33.8928 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2615.55 ± 0.04 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 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	0.033
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0892
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation probe	x-ray
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
267987 (current)	2021-08-07	cif/ hkl/ Adding structures of 2022412, 2022413 via cif-deposit CGI script.	2022413.cif 2022413.hkl