Information card for entry 1506094

Structure parameters

• Chemical name: 3-Benzyl-8-chloro-3H-5-oxa-1,2,3-triaza-cyclopenta[a]naphthalen-4-one
• Formula: C16 H10 Cl N3 O2
• Calculated formula: C16 H10 Cl N3 O2
• SMILES: c1(ccc2c(c1)c1c(c(=O)o2)n(nn1)Cc1ccccc1)Cl
• Title of publication: [3+2] cycloaddition reactions in the solid-phase synthesis of 1,2,3-triazoles.
• Authors of publication: Gao, Yongnian; Lam, Yulin
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 15
• Pages of publication: 3283 - 3285
• a: 8.3146 ± 0.0011 Å
• b: 5.634 ± 0.0008 Å
• c: 29.131 ± 0.004 Å
• α: 90°
• β: 93.396 ± 0.003°
• γ: 90°
• Cell volume: 1362.2 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0471
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No