Information card for entry 2231969

Structure parameters

• Chemical name: Methyl <i>rac</i>-(2<i>R</i>,11<i>S</i>,12<i>R</i>)-12-(2-chlorophenyl)- 22-oxo-9,13,21-trioxapentacyclo[12.8.0.0^2,11^.0^3,8^.0^15,20^]docosa- 1(14),3,5,7,15(20),16,18-heptaene-11-carboxylate
• Formula: C27 H19 Cl O6
• Calculated formula: C27 H19 Cl O6
• SMILES: c1cccc2c1OC[C@]1([C@@H]2c2c(c3c(cccc3)oc2=O)O[C@H]1c1ccccc1Cl)C(=O)OC.c1cccc2c1OC[C@@]1([C@H]2c2c(c3c(cccc3)oc2=O)O[C@@H]1c1ccccc1Cl)C(=O)OC
• Title of publication: Methyl <i>rac</i>-(2<i>R</i>,11<i>S</i>,12<i>R</i>)-12-(2-chlorophenyl)-22-oxo-9,13,21-trioxapentacyclo[12.8.0.0^2,11^.0^3,8^.0^15,20^]docosa-1(14),3,5,7,15(20),16,18-heptaene-11-carboxylate
• Authors of publication: Swaminathan, K.; Sethusankar, K.; Sivakumar, G.; Bakthadoss, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2673
• a: 8.4441 ± 0.0003 Å
• b: 9.7556 ± 0.0003 Å
• c: 13.8546 ± 0.0005 Å
• α: 73.831 ± 0.002°
• β: 82.858 ± 0.002°
• γ: 87.962 ± 0.002°
• Cell volume: 1087.65 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes