Information card for entry 4023092

Structure parameters

• Common name: auricularin
• Formula: C15 H18 O3
• Calculated formula: C15 H18 O3
• SMILES: O=C1OC[C@H]2[C@@]31[C@@]1(O[C@H]2CC(=C1)C)C=C(CC3)C
• Title of publication: Anthecularin: A Novel Sesquiterpene Lactone from Anthemis auriculata with Antiprotozoal Activity
• Authors of publication: Anastasia Karioti; Helen Skaltsa; Anthony Linden; Remo Perozzo; Reto Brun; Deniz Tasdemir
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 8103 - 8106
• a: 7.001 ± 0.0002 Å
• b: 12.2264 ± 0.0003 Å
• c: 7.3355 ± 0.0002 Å
• α: 90°
• β: 92.6343 ± 0.0018°
• γ: 90°
• Cell volume: 627.23 ± 0.03 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 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: 0.0468
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No