Crystallography Open Database

Information card for entry 1547685

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Structure parameters

Formula	C30 H53 O2.5
Calculated formula	C30 H53 O2.5
SMILES	C1C[C@@H](C([C@H]2[C@]1([C@@H]1[C@](CC2)(C)O[C@]2([C@H](CC1)[C@@]1([C@@H](CC2)C(CCC1)(C)C)C)C)C)(C)C)O.O
Title of publication	Bioinspired Synthesis of Pentacyclic Onocerane Triterpenoids
Authors of publication	Bartels, Florian; Hong, Young J.; Ueda, Daijiro; Weber, Manuela; Sato, Tsutomu; Tantillo, Dean J.; Christmann, Mathias
Journal of publication	Chem. Sci.
Year of publication	2017
a	6.52639 ± 0.00006 Å
b	61.44 ± 0.0005 Å
c	7.08782 ± 0.00006 Å
α	90°
β	113.23 ± 0.0004°
γ	90°
Cell volume	2611.67 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.068
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1389
Weighted residual factors for all reflections included in the refinement	0.1444
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547685.cif
202042	2017-10-17	cif/ Adding structures of 1547684, 1547685, 1547686, 1547687 via cif-deposit CGI script.	1547685.cif