A hydrogen-bonded chain of rings in 5-amino-1-(4-methoxybenzoyl)-3-methylpyrazole and a three-dimensional hydrogen-bonded framework in 5-amino-3-methyl-1-(2-nitrobenzoyl)pyrazole
Quiroga, Jairo; Portilla, Jaime; Low, John N.; Cobo, Justo; Glidewell, Christopher; Acta Crystallographica Section C 64 (2008) o76–o79; doi:10.1107/S0108270107067522

data_2016439
_publ_section_title
;
 A hydrogen-bonded chain of rings in
 5-amino-1-(4-methoxybenzoyl)-3-methylpyrazole and a three-dimensional
 hydrogen-bonded framework in
 5-amino-3-methyl-1-(2-nitrobenzoyl)pyrazole
;
_journal_coeditor_code           HJ3064
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o76
_journal_page_last               o79
_journal_paper_doi               10.1107/S0108270107067522
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C12 H13 N3 O2'
_chemical_formula_moiety         'C12 H13 N3 O2'
_chemical_formula_sum            'C12 H13 N3 O2'
_chemical_formula_weight         231.25
_chemical_name_systematic
;
5-Amino-1-(4-methoxybenzoyl)-3-methylpyrazole
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 85.634(17)
_cell_angle_gamma                82.83(3)
_cell_formula_units_Z            2
_cell_length_a                   6.1920(15)
_cell_length_b                   9.192(2)
_cell_length_c                   10.546(2)
_cell_measurement_reflns_used    2614
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.32
_cell_volume                     571.1(2)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>,  2000)'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and PRPKAPPA (Ferguson, 1999)'
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'OSCAIL (McArdle, 2003) and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_number_reflns         2614
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+0.2759P] where P=(Fo^2^+2Fc^2^)/3'
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