Information card for entry 2208012

Structure parameters

• Common name: 14-Deoxy-11,12-didehydro-3,19-isopropyledineandrographolide
• Chemical name: (E)-3-[2-(3,3,6a,10b-tetramethyl-8-methyleneperhydronaphtho[2,1-d][1,3]dioxin- 7-yl)vinyl]furan-2(5H)-one
• Formula: C23 H32 O4
• Calculated formula: C23 H32 O4
• SMILES: O1C(OC[C@]2([C@H]3CCC(=C)[C@H]([C@@]3(CC[C@@H]12)C)\C=C\C1=CCOC1=O)C)(C)C
• Title of publication: 14-Deoxy-11,12-didehydro-3,19-isopropylideneandrographolide
• Authors of publication: Jeannie Bee-Jan Teh; Sreenivasa Rao Sagineedu; Hoong-Kun Fun; Ibrahim Abdul Razak; Nordin Hj Lajis; Johnson Stanslas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o589 - o591
• a: 9.1528 ± 0.0002 Å
• b: 10.344 ± 0.0002 Å
• c: 22.0663 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2089.16 ± 0.07 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0816
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes