1-[(<i>E</i>)-4-(5-Bromo-1<i>H</i>-indol-3-yl)-1-methyl-2,5,6,7-tetrahydro-1<i>H</i>-azepin-2-ylidene]propan-2-one
Helliwell, Madeleine; Aghazadeh, Masomeh; Baradarani, Mehdi M.; Joule, John A.; Acta Crystallographica Section E 66 (2010) o1532–; doi:10.1107/S1600536810019975

data_2226558
_publ_section_title
;
 1-[(<i>E</i>)-4-(5-Bromo-1<i>H</i>-indol-3-yl)-1-methyl-2,5,6,7-tetrahydro-1<i>H</i>-azepin-2-ylidene]propan-2-one
;
_journal_coeditor_code           JJ2030
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1532
_journal_paper_doi               10.1107/S1600536810019975
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H19 Br N2 O'
_chemical_formula_moiety         'C18 H19 Br N2 O'
_chemical_formula_sum            'C18 H19 Br N2 O'
_chemical_formula_weight         359.26
_chemical_melting_point_gt       459
_chemical_melting_point_lt       461
_chemical_name_systematic
;
1-[(<i>E</i>)-4-(5-Bromo-1<i>H</i>-indol-3-yl)-1-methyl-2,5,6,7-tetrahydro-
1<i>H</i>-azepin-2-ylidene]propan-2-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.267(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.496(2)
_cell_length_b                   6.6677(10)
_cell_length_c                   16.372(3)
_cell_measurement_reflns_used    915
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.81
_cell_volume                     1582.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12098
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    2.601
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.251
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+0.3299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                3021
_reflns_number_total             3239
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2030.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226558
_cod_database_fobs_code          2226558