Crystallography Open Database

Information card for entry 1557787

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Structure parameters

Formula	C21 H36 O5
Calculated formula	C21 H36 O5
SMILES	O=C(O)[C@@]1(CCC[C@@]2([C@@H]1CC[C@@]13[C@@]2(O)CC[C@@](C1)([C@H](O)C3)C)C)C.OC
Title of publication	Microbial Transformations of two Beyerane-type Diterpenes by Cunninghamella echinulata.
Authors of publication	Gao, Yu-Qi; Li, Ruoxin; Wang, Weiwei; Lee, Shoei-Sheng; Gao, Jin-Ming
Journal of publication	Journal of agricultural and food chemistry
Year of publication	2020
a	8.0964 ± 0.0009 Å
b	14.0282 ± 0.0013 Å
c	17.5127 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	1989.1 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0561
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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.	1557787.cif
250725	2020-04-14	cif/ Adding structures of 1557787 via cif-deposit CGI script.	1557787.cif