Information card for entry 2105298

Structure parameters

• Common name: coumarin-102
• Chemical name: 8-methyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo(de)anthracen-10-one
• Formula: C16 H17 N O2
• Calculated formula: C16 H17 N O2
• SMILES: o1c(=O)cc(c2cc3c4c(c12)CCCN4CCC3)C
• Title of publication: Experimental and database-transferred electron-density analysis and evaluation of electrostatic forces in coumarin-102 dye
• Authors of publication: Bibila Mayaya Bisseyou, Yvon; Bouhmaida, Nouhza; Guillot, Benoit; Lecomte, Claude; Lugan, Noel; Ghermani, Noureddine; Jelsch, Christian
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: 646 - 660
• a: 8.5755 ± 0.0003 Å
• b: 10.1627 ± 0.0003 Å
• c: 14.2676 ± 0.0002 Å
• α: 90°
• β: 95.249 ± 0.002°
• γ: 90°
• Cell volume: 1238.21 ± 0.06 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• 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: 0.0368
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.016
• Weighted residual factors for all reflections included in the refinement: 0.0174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No