Crystallography Open Database

Information card for entry 1545693

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Structure parameters

Formula	C34 H37 N O11
Calculated formula	C34 H37 N O11
SMILES	n1cc(C(=O)O[C@@H]2[C@H]3C(=O)[C@@]([C@@H]4[C@]2(C)[C@H](OC4=O)C(=O)OC)([C@@H]2C(=C3)[C@H]3[C@@](CC2)([C@@H](OC(=O)C3)c2cocc2)C)C)ccc1.CO
Title of publication	Triconoids A–D, Four Limonoids Possess Two Rearranged Carbon Skeletons from Trichilia connaroides
Authors of publication	Wang, Guo-Cai; Fan, Yao-Yue; Shyaula, Sajan L.; Yue, Jian-Min
Journal of publication	Organic Letters
Year of publication	2017
a	8.2479 ± 0.0003 Å
b	13.1646 ± 0.0004 Å
c	28.6827 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3114.38 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0526
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1471
Weighted residual factors for all reflections included in the refinement	0.1505
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545693.cif
195247	2017-04-07	cif/ Adding structures of 1545693 via cif-deposit CGI script.	1545693.cif