5-Benzyloxy-3-methyl-1-tosyl-1<i>H</i>-indole
Pozza Silveira, Gustavo; Oliver, Allen G.; Noll, Bruce C.; Acta Crystallographica Section E 69 (2013) o979–; doi:10.1107/S1600536813014001

data_2237921
_publ_section_title
;
 5-Benzyloxy-3-methyl-1-tosyl-1<i>H</i>-indole
;
_journal_coeditor_code           KJ2226
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o979
_journal_paper_doi               10.1107/S1600536813014001
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C23 H21 N O3 S'
_chemical_formula_moiety         'C23 H21 N O3 S'
_chemical_formula_sum            'C23 H21 N O3 S'
_chemical_formula_weight         391.47
_chemical_melting_point          402
_chemical_name_common            5-(benzyloxy)-3-methyl-1-tosyl-1H-indole
_chemical_name_systematic
;
5-Benzyloxy-3-methyl-1-tosyl-1<i>H</i>-indole
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
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_cell_angle_alpha                90
_cell_angle_beta                 90.884(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.317(3)
_cell_length_b                   15.601(6)
_cell_length_c                   14.752(5)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.57
_cell_measurement_theta_min      2.61
_cell_volume                     1913.9(12)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2012 (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 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'combination of \w and \f-scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.630
_diffrn_reflns_theta_min         1.900
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.7750P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2226.cif
_cod_data_source_block           I
_cod_original_cell_volume        1914.1(12)
_cod_database_code               2237921
_cod_database_fobs_code          2237921
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.972
_shelxl_version_number           .000002012