Crystallography Open Database

Information card for entry 7108821

Preview

Coordinates	7108821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H44 O6
Calculated formula	C29 H44 O6
SMILES	O=C1C[C@@]2(O)C=C1[C@H](C(O)(C)C)CCC[C@]1([C@](CC2)([C@@H]2[C@H](O[C@]3(OC(=O)[C@@H](C3)C)C[C@H]2C)C1)C)C
Title of publication	Pseudolarenone, an unusual nortriterpenoid lactone with a fused 5/11/5/6/5 ring system featuring an unprecedented bicyclo[8.2.1]tridecane core from Pseudolarix amabilis
Authors of publication	Bo Li; De-Yun Kong; Yun-Heng Shen; Ka-Li Fu; Rong-Cai Yue; Zhu-Zhen Han; Hu Yuan; Qing-Xin Liu; Lei Shan; Hui-Liang Li; Xian-Wen Yang; Wei-Dong Zhang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2013
Journal volume	49
Journal issue	12
Pages of publication	1187 - 1189
a	9.1158 ± 0.0001 Å
b	12.797 ± 0.0002 Å
c	23.0938 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2694 ± 0.06 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 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	0.0316
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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