3-Benzoyl-2-methylindole
M. Paz Martinez-Alcazar; Isabel Fonseca; Felix H. Cano; J. Gonzalo Rodriguez; Anahi Urrutia; Acta Crystallographica Section C 53 (1997) 1345–1347; doi:10.1107/S0108270197005180

data_2006470
_publ_section_title
;
 3-Benzoyl-2-methylindole
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1345
_journal_page_last               1347
_journal_paper_doi               10.1107/S0108270197005180
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C16 H13 N O'
_chemical_formula_weight         235.27
_chemical_melting_point          .354E-305
_chemical_name_systematic
;
 3-benzoyl-2-methylindole
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.822(3)
_cell_length_b                   7.6670(10)
_cell_length_c                   14.6970(10)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      6
_cell_volume                     2468.1(5)
_computing_cell_refinement       'LSUCREB (Appleman, 1971)'
_computing_data_collection       'Seifert XRD 3000S'
_computing_data_reduction        'XRAY80 (Stewart, Kundel & Baldwin, 1980)'
_computing_molecular_graphics    'XTAL3.0 (Hall & Stewart, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Seifert XRD 3000S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0108
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1965
_diffrn_reflns_theta_max         64.85
_diffrn_reflns_theta_min         4.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.425
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.130
_refine_ls_goodness_of_fit_obs   1.203
_refine_ls_hydrogen_treatment    'H atoms: riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_restrained_S_obs      1.203
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_obs          .0644
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1059P)^2^+0.4338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1547
_refine_ls_wR_factor_obs         .1503
_reflns_number_observed          1660
_reflns_number_total             1965
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1244.cif
_cod_data_source_block           b2o3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2006470