<i>tert</i>-Butyl 3-(8-bromo-4<i>H</i>,10<i>H</i>-1,2-oxazolo[4,3-<i>c</i>][1]benzoxepin-10-yl)-2-methyl-1<i>H</i>-indole-1-carboxylate
Trigunait, Ankur; Malathy, P.; Ramachandiran, K.; Perumal, P. T.; Gunasekaran, K.; Acta Crystallographica Section E 66 (2010) o2035–; doi:10.1107/S1600536810027297

data_2226810
_publ_section_title
;
 <i>tert</i>-Butyl
 3-(8-bromo-4<i>H</i>,10<i>H</i>-1,2-oxazolo[4,3-<i>c</i>][1]benzoxepin-10-yl)-2-methyl-1<i>H</i>-indole-1-carboxylate
;
_journal_coeditor_code           CI5101
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2035
_journal_paper_doi               10.1107/S1600536810027297
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C25 H23 Br N2 O4'
_chemical_formula_moiety         'C25 H23 Br N2 O4'
_chemical_formula_sum            'C25 H23 Br N2 O4'
_chemical_formula_weight         495.36
_chemical_name_systematic
'<i>tert</i>-Butyl 3-(8-bromo-4<i>H</i>,10<i>H</i>-1,2-oxazolo[4,3-<i>c</i>][1]benzoxepin-10-yl)-2-methyl-1<i>H</i>-indole-1-carboxylate'
_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                 116.267(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0494(6)
_cell_length_b                   9.6497(4)
_cell_length_c                   16.2202(7)
_cell_measurement_reflns_used    1964
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      1.41
_cell_volume                     2252.66(16)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
'Bruker SMART APEXII area-detector diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20668
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.859
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5584
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+1.2404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                2780
_reflns_number_total             5584
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci5101.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226810
_cod_database_fobs_code          2226810