2-[5-Bromo-1-(3-chlorobenzyl)-2-methyl-1<i>H</i>-indol-3-yl]acetic acid
Elkady, Mahmoud; Keck, Peter R. W. E. F.; Schollmeyer, Dieter; Laufer, Stefan; Acta Crystallographica Section E 68 (2012) o3396–; doi:10.1107/S1600536812046740

data_2236818
_publ_section_title
;
 2-[5-Bromo-1-(3-chlorobenzyl)-2-methyl-1<i>H</i>-indol-3-yl]acetic acid
;
_journal_coeditor_code           BT6855
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3396
_journal_paper_doi               10.1107/S1600536812046740
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H15 Br Cl N O2'
_chemical_formula_moiety         'C18 H15 Br Cl N O2'
_chemical_formula_sum            'C18 H15 Br Cl N O2'
_chemical_formula_weight         392.67
_chemical_name_systematic
;
2-[5-Bromo-1-(3-chlorobenzyl)-2-methyl-1<i>H</i>-indol-3-yl]acetic acid
;
_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                109.221(8)
_cell_angle_beta                 106.229(9)
_cell_angle_gamma                101.886(9)
_cell_formula_units_Z            2
_cell_length_a                   8.5386(11)
_cell_length_b                   10.0157(10)
_cell_length_c                   11.0821(12)
_cell_measurement_reflns_used    6836
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      2.4
_cell_volume                     811.52(19)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2010)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2010)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2010)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9139
_diffrn_reflns_theta_full        29.30
_diffrn_reflns_theta_max         29.30
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    2.706
_exptl_absorpt_correction_T_max  0.7845
_exptl_absorpt_correction_T_min  0.3875
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.689
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0690P)^2^+0.4677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1301
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                2791
_reflns_number_total             4400
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6855.cif
_cod_data_source_block           I
_cod_original_cell_volume        811.52(16)
_cod_database_code               2236818
_cod_database_fobs_code          2236818