Crystallography Open Database

Information card for entry 1552675

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Structure parameters

Formula	C22 H32 O11
Calculated formula	C22 H32 O11
SMILES	C1[C@H]2COC(=O)[C@]2([C@@]2(CC=C3[C@]([C@H]12)(C[C@@H]([C@@]1([C@H]([C@@H](O[C@@H]1OC)OC)O)O)OC3=O)C)C)O.O
Title of publication	Rearranged Clerodane Diterpenoids from the Stems of Tinospora baenzigeri.
Authors of publication	Hanthanong, Sujitra; Choodej, Siwattra; Teerawatananond, Thapong; Pudhom, Khanitha
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	6
Pages of publication	1405 - 1411
a	7.4637 ± 0.0016 Å
b	11.964 ± 0.002 Å
c	12.983 ± 0.003 Å
α	90°
β	99.527 ± 0.006°
γ	90°
Cell volume	1143.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0848
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	0.972
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552675.cif
222200	2019-11-04	cif/ Adding structures of 1552675 via cif-deposit CGI script.	1552675.cif