Information card for entry 4027350

Structure parameters

• Formula: C18 H22 Cl N3 O
• Calculated formula: C18 H22 Cl N3 O
• SMILES: [nH+]1c(=Cc2[nH]c(c3[nH]ccc3)cc2OC)c(c(c1C)CC)C.[Cl-]
• Title of publication: Conformational Analysis of a Model Synthetic Prodiginine
• Authors of publication: María García-Valverde; Ignacio Alfonso; David Quiñonero; Roberto Quesada
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6538 - 6544
• a: 10.1195 ± 0.0011 Å
• b: 12.7149 ± 0.0013 Å
• c: 13.618 ± 0.0014 Å
• α: 90°
• β: 92.809 ± 0.002°
• γ: 90°
• Cell volume: 1750.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0639
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No