Information card for entry 4029072

Structure parameters

• Chemical name: N-(Ferrocenylmethyl)-N-phenethylbenzo[d]thiazol-2-amine
• Formula: C26 H24 Fe N2 S
• Calculated formula: C26 H24 Fe N2 S
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[c]19CN(c1sc2c(n1)cccc2)CCc1ccccc1)[cH]1[cH]6[cH]7[cH]5[cH]81
• Title of publication: Synthesis of 2-N/S/C-substituted benzothiazoles via intramolecular cyclative cleavage of benzotriazole ring.
• Authors of publication: Kumar, Dhananjay; Mishra, Bhuwan B.; Tiwari, Vinod K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 1
• Pages of publication: 251 - 266
• a: 5.794 ± 0.005 Å
• b: 18.784 ± 0.005 Å
• c: 19.784 ± 0.005 Å
• α: 88.613 ± 0.005°
• β: 86.767 ± 0.005°
• γ: 88.134 ± 0.005°
• Cell volume: 2148 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1382
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.1926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No