Information card for entry 2108660

Structure parameters

• Formula: C15 H18 N2 O4
• Calculated formula: C15 H18 N2 O4
• SMILES: O=C1N(C(=N/C1=C\c1cc(OC)c(OC)c(OC)c1)C)C
• Title of publication: Five concomitant polymorphs of a green fluorescent protein chromophore (GFPc) analogue: understanding variations in photoluminescence with π-stacking interactions
• Authors of publication: Mali, Bhupendra P.; Dash, Soumya Ranjan; Nikam, Shrikant B.; Puthuvakkal, Anisha; Vanka, Kumar; Manoj, Kochunnoonny; Gonnade, Rajesh G.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• a: 7.119 ± 0.0002 Å
• b: 7.2678 ± 0.0003 Å
• c: 15.0171 ± 0.0006 Å
• α: 78.012 ± 0.001°
• β: 82.182 ± 0.001°
• γ: 66.007 ± 0.001°
• Cell volume: 693.2 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes