Information card for entry 2242643

Structure parameters

• Chemical name: <i>rac</i>-11'-(1-Acetyl-1<i>H</i>-indazol-3-yl)-11',11a'-dihydro-10'<i>H</i>,17'<i>H</i>-spiro[indene-2,18'-[5a,16b]methanotriindeno[1,2-<i>b</i>:1',2'-<i>d</i>:2'',1''-<i>g</i>]oxocine]-1,3,10',12',17'(10a'<i>H</i>)-pentaone acetonitrile 1.5-solvate
• Formula: C49 H30.5 N3.5 O7
• Calculated formula: C49 H30.5 N3.5 O7
• SMILES: CC(=O)n1nc(c2c1cccc2)[C@H]1[C@@H]2C(=O)c3c([C@]42OC2=C([C@@]5([C@@H]1C(=O)c1c5cccc1)C14C(=O)c4c(C1=O)cccc4)C(=O)c1c2cccc1)cccc3.CC(=O)n1nc(c2c1cccc2)[C@@H]1[C@H]2C(=O)c3c([C@@]42OC2=C([C@]5([C@H]1C(=O)c1c5cccc1)C14C(=O)c4c(C1=O)cccc4)C(=O)c1c2cccc1)cccc3.CC#N.CC#N.CC#N
• Title of publication: Crystal structure determination of <i>rac</i>-11'-(1-acetyl-1<i>H</i>-indazol-3-yl)-11',11<i>a</i>'-dihydro-10'<i>H</i>,17'<i>H</i>-spiro[indene-2,18'-[5a,16<i>b</i>]methanotriindeno[1,2-<i>b</i>:1',2'-<i>d</i>:2'',1''-<i>g</i>]oxocine]-1,3,10',12',17'(10<i>a</i>'<i>H</i>)-pentaone acetonitrile 1.5-solvate
• Authors of publication: Baranov, Mark; Vainer, Radion; Sigalov, Mark V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 10
• Pages of publication: 1444 - 1447
• a: 13.5195 ± 0.0003 Å
• b: 13.0697 ± 0.0003 Å
• c: 42.9248 ± 0.0009 Å
• α: 90°
• β: 92.475 ± 0.002°
• γ: 90°
• Cell volume: 7577.6 ± 0.3 ų
• Cell temperature: 99.99 ± 0.16 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0574
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes