Information card for entry 1548695

Structure parameters

• Formula: C16 H15 N4 O3
• Calculated formula: C16 H15 N4 O3
• SMILES: O=c1[nH]cc2Oc3cc4C([N](=O)C(c4cc3Nc2n1)(C)C)(C)C
• Title of publication: Crystal structure of a DNA containing the planar, phenoxazine-derived bi-functional spectroscopic probe C
• Authors of publication: Thomas E. Edwards; Pavol Cekan; Gunnar W. Reginsson; Sandip A. Shelke; Adrian R. Ferre-D Amare; Olav Schiemann; Snorri Th. Sigurdsson
• Journal of publication: Nucleic Acids Research
• Year of publication: 2011
• Journal volume: 39
• Pages of publication: 4419 - 4426
• a: 5.731 ± 0.002 Å
• b: 9.162 ± 0.004 Å
• c: 31.739 ± 0.012 Å
• α: 90°
• β: 91.23 ± 0.012°
• γ: 90°
• Cell volume: 1666.1 ± 1.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.1676
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.233
• Weighted residual factors for all reflections included in the refinement: 0.279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No