Crystallography Open Database

Information card for entry 1559810

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Structure parameters

Formula	C15 H24 O3
Calculated formula	C15 H24 O3
SMILES	O.O[C@@H]1C[C@](C(C)(C)[C@H]1O)(c1ccc(C)cc1)C
Title of publication	Antifungal and Antimicroalgal Trichothecene Sesquiterpenes from the Marine Algicolous Fungus <i>Trichoderma brevicompactum</i> A-DL-9-2.
Authors of publication	Shi, Zhen-Zhen; Liu, Xiang-Hong; Li, Xiao-Nian; Ji, Nai-Yun
Journal of publication	Journal of agricultural and food chemistry
Year of publication	2020
Journal volume	68
Journal issue	52
Pages of publication	15440 - 15448
a	6.3065 ± 0.0003 Å
b	7.0893 ± 0.0003 Å
c	32.1064 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1435.43 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.028
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0764
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
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.	1559810.cif
260431	2021-01-04	cif/ Updating files of 1559808, 1559809, 1559810 Original log message: Adding full bibliography for 1559808--1559810.cif.	1559810.cif
259966	2020-12-19	cif/ Adding structures of 1559810 via cif-deposit CGI script.	1559810.cif