Information card for entry 4037206

Structure parameters

• Chemical name: 17,18-diacetyl-3,4,7,8,11,12-hexahydro-2,20:13,16-dietheno- 6,9-benzodioxacyclooctadecine-5,10-dione
• Formula: C30 H30 O7
• Calculated formula: C28 H26 O6
• SMILES: c1c2CCC(=O)OCCOC(=O)CCc3ccc4cc(c(c(c(cc2)c1)c4c3)C(=O)C)C(=O)C
• Title of publication: Photochemical Synthesis of Both Strained and Macrocyclic (1,7)Naphthalenophanes.
• Authors of publication: Wessig, Pablo; Czarnecki, Maciej; Badetko, Dominik; Schilde, Uwe; Kelling, Alexandra
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 19
• Pages of publication: 9147 - 9157
• a: 14.0313 ± 0.0008 Å
• b: 8.1798 ± 0.0003 Å
• c: 24.203 ± 0.0013 Å
• α: 90°
• β: 104.913 ± 0.004°
• γ: 90°
• Cell volume: 2684.3 ± 0.2 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No