Crystallography Open Database

Information card for entry 1517969

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Structure parameters

Formula	C29 H36 O10
Calculated formula	C29 H36 O10
SMILES	O1[C@@H](CC(=O)C(OC(=O)C)(C)C)[C@@](/C=C/C(=O)OC)([C@]2(O)C(=C)[C@]31[C@@](CC2)([C@@H](OC(=O)C3)c1cocc1)C)C
Title of publication	Trichiconins A-C, Limonoids with New Carbon Skeletons from Trichilia connaroides.
Authors of publication	Liu, Cui-Ping; Xu, Jin-Biao; Han, Ying-Shan; Wainberg, Mark A.; Yue, Jian-Min
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	20
Pages of publication	5478 - 5481
a	12.9928 ± 0.0002 Å
b	8.2074 ± 0.0001 Å
c	13.2455 ± 0.0002 Å
α	90°
β	99.287 ± 0.001°
γ	90°
Cell volume	1393.95 ± 0.03 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.0299
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.0777
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1517969.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517969.cif
127241	2014-11-12	cif/ Updating files of 1517968, 1517969 Original log message: Adding full bibliography for 1517968--1517969.cif.	1517969.cif
125184	2014-10-09	cif/ Adding structures of 1517969 via cif-deposit CGI script.	1517969.cif