Crystallography Open Database

Information card for entry 4131752

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Structure parameters

Formula	C16 H22 O9
Calculated formula	C16 H22 O9
SMILES	O1C([C@H](C[C@H](OC(=O)C)C(=O)C)[C@@]2(O)C(=O)O[C@H]3[C@@]12OC[C@@H]3O)(C)C
Title of publication	Structural Elucidation and Bioinspired Total Syntheses of Ascorbylated Diterpenoid Hongkonoids A-D.
Authors of publication	Zhao, Jin-Xin; Yu, Yan-Yan; Wang, Sha-Sha; Huang, Su-Ling; Shen, Yu; Gao, Xin-Hua; Sheng, Li; Li, Jing-Ya; Leng, Ying; Li, Jia; Yue, Jian-Min
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	7
Pages of publication	2485 - 2492
a	9.9474 ± 0.0002 Å
b	10.9082 ± 0.0002 Å
c	15.4415 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1675.53 ± 0.06 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.0332
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.1011
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4131752.cif
241920	2019-11-25	cif/ Adding structures of 4131752 via cif-deposit CGI script.	4131752.cif