Information card for entry 7056748

Structure parameters

• Common name: 68dmprsp
• Chemical name: 68dmprsp
• Formula: C39 H30 Cl N4 O
• Calculated formula: C39 H30 Cl N4 O
• SMILES: c1(c(cc2cc(cc(c2n1)C)C)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@H]2CCCN2[C@]21c1ccccc1c1c2nc2ccccc2n1)Cl.c1(c(cc2cc(cc(c2n1)C)C)[C@H]1[C@H](C(=O)c2ccccc2)[C@@H]2CCCN2[C@@]21c1ccccc1c1c2nc2ccccc2n1)Cl
• Title of publication: A facile atom economic one pot multicomponent synthesis of bioactive spiro-indenoquinoxaline pyrrolizines as potent antioxidants and anti-cancer agents
• Authors of publication: Saravana Mani, Kailasam; Kaminsky, Werner; Rajendran, Subramaniam Parameswaran
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 1
• Pages of publication: 301
• a: 9.708 ± 0.0012 Å
• b: 11.5722 ± 0.0015 Å
• c: 14.215 ± 0.002 Å
• α: 91.344 ± 0.007°
• β: 99.494 ± 0.007°
• γ: 106.741 ± 0.007°
• Cell volume: 1504.1 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.1646
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No