Crystallography Open Database

Information card for entry 1518299

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Structure parameters

Formula	C22 H28 O8
Calculated formula	C22 H28 O8
SMILES	C1CCC([C@@H]2[C@@H](C(=O)OC)OC(=O)[C@]12C(=C\1C=C(C(=O)O1)C(C)C)/C(=O)OC)(C)C
Title of publication	A New Bis-seco-abietane Diterpenoid from Hyptis crenata Pohl ex Benth.
Authors of publication	Yun, Young Sook; Fukaya, Haruhiko; Nakane, Takahisa; Takano, Akihito; Takahashi, Shigeru; Takahashi, Yuji; Inoue, Hideshi
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	23
Pages of publication	6188
a	9.7368 ± 0.0011 Å
b	10.0377 ± 0.0011 Å
c	10.8538 ± 0.0012 Å
α	90°
β	98.496 ± 0.0013°
γ	90°
Cell volume	1049.2 ± 0.2 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 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	0.034
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0726
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
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.	1518299.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.	1518299.cif
131549	2015-02-08	cif/ Updating files of 1518299 Original log message: Adding full bibliography for 1518299.cif.	1518299.cif
127770	2014-11-21	cif/ Adding structures of 1518299 via cif-deposit CGI script.	1518299.cif