Information card for entry 7112570

Structure parameters

• Chemical name: 2,2,8,9,13,13-Hexamethyl-2a,3,10c,12,13,14-hexahydro-2H-1,4,10- trioxa-dibenzo[c,g]phenanthrene-7,11-dione
• Formula: C25 H28 O5
• Calculated formula: C25 H28 O5
• SMILES: c12c(ccc3c(=O)c(c(C)oc13)C)OC[C@@H]1C(C)(C)OC3=C(C(=O)CC(C3)(C)C)[C@H]21.c12c(ccc3c(=O)c(c(C)oc13)C)OC[C@H]1C(C)(C)OC3=C(C(=O)CC(C3)(C)C)[C@@H]21
• Title of publication: Synthesis of new chromeno-annulated cis-fused pyrano[3,4-c]pyran derivatives via domino Knoevenagel‒hetero-Diels‒Alder reactions and their biological evaluation towards antiproliferative activity
• Authors of publication: Venkatesham, A.; Rao, R. Srinivasa; Nagaiah, K.; Yadav, J. S.; RoopaJones, G.; Basha, S. J.; Sridhar, B.; Addlagatta, A.
• Journal of publication: MedChemComm
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 652
• a: 11.7974 ± 0.0015 Å
• b: 13.942 ± 0.0018 Å
• c: 13.4238 ± 0.0017 Å
• α: 90°
• β: 101.254 ± 0.002°
• γ: 90°
• Cell volume: 2165.5 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0524
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1279
• 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: No
• Has Fobs: No