Crystallography Open Database

Information card for entry 4033228

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Structure parameters

Formula	C19 H18 O6
Calculated formula	C19 H18 O6
SMILES	O1[C@H]2[C@]34C(=C(C=C)[C@@H]1C[C@@H]1O[C@H]4C4=C([C@H]21)CCOC4=O)CCOC3=O.O1[C@@H]2[C@@]34C(=C(C=C)[C@H]1C[C@H]1O[C@@H]4C4=C([C@@H]21)CCOC4=O)CCOC3=O
Title of publication	Sweritranslactones A-C: Unusual Skeleton Secoiridoid Dimers via [4 + 2] Cycloaddition from Swertiamarin.
Authors of publication	Liu, Lu; Xu, Guan-Ling; Ma, Xiao-Xia; Khan, Afsar; Tan, Wen-Hong; Yang, Zhu-Ya; Zhou, Zhi-Hong
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	24
Pages of publication	13263 - 13267
a	7.722 ± 0.003 Å
b	12.395 ± 0.005 Å
c	15.776 ± 0.006 Å
α	90°
β	89.933 ± 0.006°
γ	90°
Cell volume	1510 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.318
Residual factor for significantly intense reflections	0.2296
Weighted residual factors for significantly intense reflections	0.558
Weighted residual factors for all reflections included in the refinement	0.5955
Goodness-of-fit parameter for all reflections included in the refinement	2.114
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4033228.cif
204800	2018-01-06	cif/ Updating files of 4033228, 4033229, 4033230 Original log message: Adding full bibliography for 4033228--4033230.cif.	4033228.cif
203798	2017-11-30	cif/ Adding structures of 4033228 via cif-deposit CGI script.	4033228.cif