Propan-2-yl <i>r</i>-4-(4-fluorophenyl)-3-hydroxy-<i>c</i>-6-methyl-2-phenyl-4,5-dihydro-2<i>H</i>-indazole-<i>t</i>-5-carboxylate
Rizwana Begum, S.; Hema, R.; Pandiarajan, K.; Balasubramanian, Sridhar; Anitha, A. G.; Acta Crystallographica Section E 68 (2012) o3021–o3022; doi:10.1107/S1600536812039955

data_2236643
_publ_section_title
;
 Propan-2-yl
 <i>r</i>-4-(4-fluorophenyl)-3-hydroxy-<i>c</i>-6-methyl-2-phenyl-4,5-dihydro-2<i>H</i>-indazole-<i>t</i>-5-carboxylate
;
_journal_coeditor_code           SU2500
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3021
_journal_page_last               o3022
_journal_paper_doi               10.1107/S1600536812039955
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C24 H23 F N2 O3'
_chemical_formula_moiety         'C24 H23 F N2 O3'
_chemical_formula_sum            'C24 H23 F N2 O3'
_chemical_formula_weight         406.44
_chemical_name_systematic
;
Propan-2-yl <i>r</i>-4-(4-fluorophenyl)-3-hydroxy-<i>c</i>-6-methyl-2-phenyl-
4,5-dihydro-2<i>H</i>-indazole-<i>t</i>-5-carboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.1330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6400(10)
_cell_length_b                   11.0295(6)
_cell_length_c                   11.3791(6)
_cell_measurement_reflns_used    3844
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2185.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20548
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+0.9373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                2970
_reflns_number_total             3843
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2500.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2236643
_cod_database_fobs_code          2236643