Information card for entry 4031525

Structure parameters

• Formula: C13 H11 Cl N2 O3
• Calculated formula: C13 H11 Cl N2 O3
• SMILES: c1c(c(ccc1N(=O)=O)Cc1cc[nH+]cc1)C=O.[Cl-]
• Title of publication: Synthesis and Performance of a Biomimetic Indicator for Alkylating Agents.
• Authors of publication: Provencher, Philip A.; Love, Jennifer A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 19
• Pages of publication: 9603 - 9609
• a: 7.5626 ± 0.0004 Å
• b: 8.2241 ± 0.0004 Å
• c: 11.3238 ± 0.0006 Å
• α: 92.818 ± 0.001°
• β: 104.129 ± 0.002°
• γ: 113.802 ± 0.001°
• Cell volume: 616.18 ± 0.06 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No