Information card for entry 4023483

Structure parameters

• Formula: C18 H18 N2 O2 S2
• Calculated formula: C18 H18 N2 O2 S2
• SMILES: s1c(cc2sc3c4ccccc4nc(c3c12)C)N1CCOCC1.O
• Title of publication: A Domino Annulation Reaction under Willgerodt-Kindler Conditions
• Authors of publication: Daniel Kadzimirsz; Daniel Kramer; Lertnarong Sripanom; Iris M. Oppel; Pawel Rodziewicz; Nikos L. Doltsinis; Gerald Dyker
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 4644 - 4649
• a: 17.056 ± 0.002 Å
• b: 3.9938 ± 0.0005 Å
• c: 23.829 ± 0.003 Å
• α: 90°
• β: 98.49 ± 0.012°
• γ: 90°
• Cell volume: 1605.4 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0542
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No