Information card for entry 4037456

Structure parameters

• Formula: C42 H36 N2 O6
• Calculated formula: C42 H36 N2 O6
• SMILES: c1c2[C@@]3(c4ccc(cc4Oc2cc2[C@]4(c5ccc(cc5Oc12)N(CC)CC)OC(=O)c1c4cccc1)N(CC)CC)OC(=O)c1c3cccc1
• Title of publication: Fused-Fluoran Leuco Dyes with Large Color-Change Derived from Two-Step Equilibrium: iso-Aminobenzopyranoxanthenes.
• Authors of publication: Shirasaki, Yoshinao; Okamoto, Yuta; Muranaka, Atsuya; Kamino, Shinichiro; Sawada, Daisuke; Hashizume, Daisuke; Uchiyama, Masanobu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 23
• Pages of publication: 12046 - 12051
• a: 12.3982 ± 0.0002 Å
• b: 12.8328 ± 0.0002 Å
• c: 20.8001 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3309.37 ± 0.1 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No