Information card for entry 7200355

Structure parameters

• Formula: C16 H17 N3 O
• Calculated formula: C16 H17 N3 O
• SMILES: O(c1cc(nc1=Cc1[nH]c(cc1C)C)c1[nH]ccc1)C
• Title of publication: Structural studies of C-ring substituted unnatural analogues of prodigiosin
• Authors of publication: Jenkins, Samir; Incarvito, Christopher D.; Parr, Jonathan; Wasserman, Harry H.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 242 - 245
• a: 17.048 ± 0.003 Å
• b: 17.811 ± 0.004 Å
• c: 9.3594 ± 0.0019 Å
• α: 90°
• β: 93.61 ± 0.03°
• γ: 90°
• Cell volume: 2836.3 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.2305
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.2041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No