Information card for entry 2018344

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>-dibenzyl-<i>N</i>'-(furan-2-carbonyl)thiourea
• Formula: C20 H18 N2 O2 S
• Calculated formula: C20 H18 N2 O2 S
• SMILES: C(=O)(c1ccco1)NC(=S)N(Cc1ccccc1)Cc1ccccc1
• Title of publication: Probing the relationships between molecular conformation and intermolecular contacts in <i>N</i>,<i>N</i>-dibenzyl-<i>N</i>'-(furan-2-carbonyl)thiourea
• Authors of publication: Pérez, Hiram; Corrêa, Rodrigo S.; Plutín, Ana María; O'Reilly, Beatriz; Andrade, Marcelo B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o19 - o22
• a: 10.0449 ± 0.0002 Å
• b: 7.5527 ± 0.0001 Å
• c: 24.3945 ± 0.0005 Å
• α: 90°
• β: 97.538 ± 0.001°
• γ: 90°
• Cell volume: 1834.72 ± 0.06 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0817
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes