Ethyl 5-methoxy-2-trifluoromethyl-1<i>H</i>-indole-3-carboxylate
Crochet, Aurelien; Alimi, Isak; Bochet, Christian G.; Fromm, Katharina M.; Acta Crystallographica Section E 69 (2013) o339–; doi:10.1107/S1600536813002614

data_2237558
_publ_section_title
;
 Ethyl 5-methoxy-2-trifluoromethyl-1<i>H</i>-indole-3-carboxylate
;
_journal_coeditor_code           SU2553
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o339
_journal_paper_doi               10.1107/S1600536813002614
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C13 H12 F3 N O3'
_chemical_formula_moiety         'C13 H12 F3 N O3'
_chemical_formula_sum            'C13 H12 F3 N O3'
_chemical_formula_weight         287.24
_chemical_melting_point          416
_chemical_name_systematic
;
Ethyl 5-methoxy-2-trifluoromethyl-1<i>H</i>-indole-3-carboxylate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.9211(8)
_cell_length_b                   8.6383(4)
_cell_length_c                   21.5316(7)
_cell_measurement_reflns_used    35241
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      67.30
_cell_measurement_theta_min      3.18
_cell_volume                     2589.3(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15525
_diffrn_reflns_theta_full        64.97
_diffrn_reflns_theta_max         64.97
_diffrn_reflns_theta_min         6.37
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.740
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0488P)^2^+1.0298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                1894
_reflns_number_total             2130
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2553.cif
_cod_data_source_block           I
_cod_database_code               2237558
_cod_database_fobs_code          2237558