Information card for entry 2001547

Structure parameters

• Chemical name: 4b,6a-bis(acetyloxy)-4b,6a,10b,10c-tetrahydrobenzo[3,4]-cyclo-buta[1,2a] biphenylene
• Formula: C22 H18 O4
• Calculated formula: C22 H18 O4
• SMILES: O([C@@]12c3ccccc3[C@@H]1[C@H]1c3c(cccc3)[C@@]1(OC(=O)C)C=C2)C(=O)C.O([C@]12c3ccccc3[C@H]1[C@@H]1c3c(cccc3)[C@]1(OC(=O)C)C=C2)C(=O)C
• Title of publication: Synthesis and structure of new families of potential antitumor or antiviral agents. I. 4b,6a,10b,10c-Tetrahydrobenzo[3,4]cyclobuta[1,2-<i>a</i>]biphenylene-4b,6a-diyl diacetate
• Authors of publication: Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Mouaddib, A.; Caubère, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 7
• Pages of publication: 1380 - 1384
• a: 11.915 ± 0.001 Å
• b: 19.228 ± 0.003 Å
• c: 8.05 ± 0.001 Å
• α: 90°
• β: 99.1 ± 0.01°
• γ: 90°
• Cell volume: 1821.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0506
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections: 0.1413
• Weighted residual factors for significantly intense reflections: 0.1266
• Goodness-of-fit parameter for all reflections: 1.058
• Goodness-of-fit parameter for significantly intense reflections: 1.101
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: X-rayCu-Kαmean
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No