1-Benzyl-3,3-dichloro-1<i>H</i>-indol-2(3<i>H</i>)-one
Lotter, A. N. C.; Fernandes, M. A.; Otterlo, W. A. L. van; Koning, C. B. de; Acta Crystallographica Section C 63 (2007) o157–o159; doi:10.1107/S0108270107002028

data_2015845
_publ_section_title
;
 1-Benzyl-3,3-dichloro-1<i>H</i>-indol-2(3<i>H</i>)-one
;
_journal_coeditor_code           DN3029
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o157
_journal_page_last               o159
_journal_paper_doi               10.1107/S0108270107002028
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H11 Cl2 N O'
_chemical_formula_moiety         'C15 H11 Cl2 N O'
_chemical_formula_sum            'C15 H11 Cl2 N O'
_chemical_formula_weight         292.15
_chemical_name_systematic
;
1-Benzyl-3,3-dichloro-1H-indol-2(3H)-one
;
_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                 107.244(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4847(13)
_cell_length_b                   14.4641(18)
_cell_length_c                   9.2203(11)
_cell_measurement_reflns_used    918
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.47
_cell_volume                     1335.4(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and SCHAKAL99 (Keller, 1999)
;
_computing_publication_material
;
PLATON (Spek, 2003) and SHELXTL (Bruker, 1999b)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8835
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.350
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.2606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                2603
_reflns_number_total             3213
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3029.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015845
_cod_database_fobs_code          2015845