Ethyl 1-cyclohexyl-5-(4-methoxyphenyl)-1<i>H</i>-pyrazole-4-carboxylate
Fun, Hoong-Kun; Quah, Ching Kheng; Chandrakantha, B.; Isloor, A. M.; Shetty, Prakash; Acta Crystallographica Section E 67 (2011) o3460–o3461; doi:10.1107/S1600536811049282

data_2232810
_publ_section_title
;
 Ethyl 1-cyclohexyl-5-(4-methoxyphenyl)-1<i>H</i>-pyrazole-4-carboxylate
;
_journal_coeditor_code           IS5014
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3460
_journal_page_last               o3461
_journal_paper_doi               10.1107/S1600536811049282
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H24 N2 O3'
_chemical_formula_moiety         'C19 H24 N2 O3'
_chemical_formula_sum            'C19 H24 N2 O3'
_chemical_formula_weight         328.40
_chemical_name_systematic
;
Ethyl 1-cyclohexyl-5-(4-methoxyphenyl)-1<i>H</i>-pyrazole-4-carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.690(2)
_cell_angle_beta                 93.1070(10)
_cell_angle_gamma                95.3540(10)
_cell_formula_units_Z            2
_cell_length_a                   6.8959(7)
_cell_length_b                   11.0858(7)
_cell_length_c                   12.0142(12)
_cell_measurement_reflns_used    6690
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      2.79
_cell_volume                     896.16(14)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Bruker SMART APEXII DUO CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18767
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_correction_T_min  0.9676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.401
_exptl_crystal_size_mid          0.314
_exptl_crystal_size_min          0.145
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         5159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0889P)^2^+0.1180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1642
_reflns_number_gt                3928
_reflns_number_total             5159
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5014.cif
_cod_data_source_block           I
_cod_database_code               2232810
_cod_database_fobs_code          2232810