5,5-Dimethyl-3-[(5-phenyl-1<i>H</i>-pyrazol-3-yl)amino]cyclohex-2-en-1-one
Quesada, Antonio; Cannon, Debbie; Quiroga, Jairo; Insuasty, Braulio; Abonia, Rodrigo; Mejía, Diana; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Low, John Nicolson; Acta Crystallographica Section E 57 (2001) o185–o186; doi:10.1107/S1600536801001702

data_2200182
_publ_section_title
;
 5,5-Dimethyl-3-[(5-phenyl-1<i>H</i>-pyrazol-3-yl)amino]cyclohex-2-en-1-one
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o185
_journal_page_last               o186
_journal_paper_doi               10.1107/S1600536801001702
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C17 H19 N3 O'
_chemical_formula_sum            'C17 H19 N3 O'
_chemical_formula_weight         281.35
_chemical_melting_point          502
_chemical_name_systematic
;
5,5-Dimethyl-3-[(5-phenyl-1H-pyrazol-3-yl)amino]cyclohex-2-en-1-one
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.0427(2)
_cell_length_b                   9.6024(4)
_cell_length_c                   16.6135(7)
_cell_measurement_reflns_used    2770
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.14
_cell_volume                     3037.87(18)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLATON (Spek, 2000)'
_computing_publication_material
'SHELXL97  and WordPerfect macro PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .112
_diffrn_reflns_av_sigmaI/netI    .0657
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19777
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    .079
_exptl_absorpt_correction_T_max  .994
_exptl_absorpt_correction_T_min  .971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .08
_refine_diff_density_max         .277
_refine_diff_density_min         -.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         3597
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .993
_refine_ls_R_factor_all          .0736
_refine_ls_R_factor_gt           .0516
_refine_ls_shift/su_max          .010
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0707P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1228
_reflns_number_gt                2776
_reflns_number_total             3597
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6045.cif
_cod_data_source_block           1
_cod_database_code               2200182
_cod_database_fobs_code          2200182