4-Acetyl-5-methyl-2-phenyl-1,2-dihydro-3<i>H</i>-pyrazol-3-one hydrate
Gloe, Karsten; Uzoukwu, Bieluonwu A.; Rademacher, Otto; 4-Acetyl-2,4-dihydro-5-methyl-2-phenyl-3H-pyrazole-3-one hydrate; Acta Crystallographica Section C 56 (2000) e580–e581; doi:10.1107/S0108270100015031

data_2011640
_publ_section_title
;
 4-Acetyl-5-methyl-2-phenyl-1,2-dihydro-3<i>H</i>-pyrazol-3-one hydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e580
_journal_page_last               e581
_journal_paper_doi               10.1107/S0108270100015031
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C12 H12 N2 O2, H2 O'
_chemical_formula_moiety         'C12 H12 N2 O2, H2 O'
_chemical_formula_sum            'C12 H14 N2 O3'
_chemical_formula_weight         234.25
_chemical_melting_point          331
_chemical_name_systematic
'4-Acetyl-2,4-dihydro-5-methyl-2-phenyl-3H-pyrazole-3-one hydrate'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'manuel editing of a SHELXL97.cif file'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.419(4)
_cell_length_b                   7.522(4)
_cell_length_c                   21.814(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      19.77
_cell_volume                     1217.3(10)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Nonius, 1992)'
_computing_data_reduction        'XCAD4/PC (Harms, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  'graphite '
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0434
_diffrn_reflns_av_sigmaI/netI    .0258
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            2346
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.29
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          .58
_exptl_crystal_size_min          .58
_refine_diff_density_max         .161
_refine_diff_density_min         -.125
_refine_ls_abs_structure_details 'not determined'
_refine_ls_extinction_coef       .016(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          .042
_refine_ls_R_factor_gt           .037
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.06P)^2^+0.0872P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .103
_reflns_number_gt                1907
_reflns_number_total             2130
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0436.cif
_cod_data_source_block           I
_cod_original_cell_volume        1217.2(10)
_cod_database_code               2011640