Crystallography Open Database

Information card for entry 7157794

Preview

Coordinates	7157794.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H32 O7
Calculated formula	C26 H32 O7
SMILES	O=C1C=C[C@@]([C@H](C1(C)C)CC(=O)OC)([C@@H]1C2=C([C@@](CC1)([C@@H](O)c1cocc1)C)C(=O)OC2)C
Title of publication	Carapanins A‒C: new limonoids from andiroba (Carapa guianensis) fruit oil
Authors of publication	Kikuchi, Takashi; Akita, Keiko; Koike, Hiroki; In, Yasuko; Yamada, Takeshi; Tanaka, Reiko
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2020
Journal volume	18
Journal issue	45
Pages of publication	9268 - 9274
a	8.0223 ± 0.0001 Å
b	13.6842 ± 0.0001 Å
c	21.6959 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	2381.75 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0335
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
259462 (current)	2020-12-02	cif/ Adding structures of 7157793, 7157794 via cif-deposit CGI script.	7157794.cif