Information card for entry 7112571

Structure parameters

• Chemical name: 2,2,8,-Trimethyl-2a,3,10c,12,13,14-hexahydro-2H-1,4,10-trioxa-dibenzo[c.g] phenanthrene-7,11-dione
• Formula: C22 H22 O5
• Calculated formula: C22 H22 O5
• SMILES: c1(=O)c2ccc3c([C@H]4[C@@H](CO3)C(C)(C)OC3=C4C(=O)CCC3)c2occ1C.c1(=O)c2ccc3c([C@@H]4[C@H](CO3)C(C)(C)OC3=C4C(=O)CCC3)c2occ1C
• 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: 15.4539 ± 0.0011 Å
• b: 7.4613 ± 0.0005 Å
• c: 16.2148 ± 0.0011 Å
• α: 90°
• β: 106.214 ± 0.001°
• γ: 90°
• Cell volume: 1795.3 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No