Information card for entry 7059695

Structure parameters

• Chemical name: MKII-293 P1
• Formula: C25 H21 N3 O2
• Calculated formula: C25 H21 N3 O2
• SMILES: c12ccccc1N1C(=O)C[C@@H](C)N1[C@@]12C(=O)N(c2ccccc12)Cc1ccccc1.c12ccccc1N1C(=O)C[C@H](C)N1[C@]12C(=O)N(c2ccccc12)Cc1ccccc1
• Title of publication: Diverse reactivity of isatin-based N,N′-cyclic azomethine imine dipoles with arynes: synthesis of 1′-methyl-2′-oxospiro [indene-1,3′-indolines] and 3-aryl-3-pyrazol-2-oxindoles
• Authors of publication: Meerakrishna, Ramakrishnan Suseela; Smile, Suresh Snoxma; Athira, Mohanakumaran; Choutipalli, Venkata Surya Kumar; Shanmugam, Ponnusamy
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 27
• Pages of publication: 11593 - 11601
• a: 8.76 ± 0.0003 Å
• b: 23.4233 ± 0.0008 Å
• c: 10.4245 ± 0.0003 Å
• α: 90°
• β: 109.446 ± 0.0015°
• γ: 90°
• Cell volume: 2016.96 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0564
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No