Information card for entry 2240574

Structure parameters

• Common name: I
• Chemical name: <i>rac</i>-(3a'<i>R</i>,9a'<i>R</i>)-3a'-(Indol-3-yl)-1',2',3',3a',4',9a'-\ hexahydrospiro[cyclopentane-1,9'-pentaleno[1,2-<i>b</i>]indole] <i>p</i>-xylene hemisolvate
• Formula: C30 H31 N2
• Calculated formula: C30 H31 N2
• Title of publication: Crystal structure of <i>rac</i>-(3a'<i>R</i>,9a'<i>R</i>)-3a'-(indol-3-yl)-1',2',3',3a',4',9a'-hexahydrospiro[cyclopentane-1,9'-pentaleno[1,2-<i>b</i>]indole] <i>p</i>-xylene hemisolvate
• Authors of publication: Noland, Wayland E.; Worth, Matthew A.; Schneerer, Andrew K.; Paal, Courtney L.; Tritch, Kenneth J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: 516 - 519
• a: 8.7618 ± 0.0007 Å
• b: 29.45 ± 0.002 Å
• c: 9.6569 ± 0.0008 Å
• α: 90°
• β: 114.732 ± 0.001°
• γ: 90°
• Cell volume: 2263.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0621
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes