3-Methyl-1-tosyl-1<i>H</i>-indole-2-carbaldehyde
Pradeep, Priyamvada; Khorasani, Sanaz; de Koning, Charles B.; Fernandes, Manuel A.; Acta Crystallographica Section E 69 (2013) o219–; doi:10.1107/S160053681205180X

data_2237306
_publ_section_title
;
 3-Methyl-1-tosyl-1<i>H</i>-indole-2-carbaldehyde
;
_journal_coeditor_code           FY2083
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o219
_journal_paper_doi               10.1107/S160053681205180X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C17 H15 N O3 S'
_chemical_formula_moiety         'C17 H15 N O3 S'
_chemical_formula_sum            'C17 H15 N O3 S'
_chemical_formula_weight         313.36
_chemical_name_systematic
;
3-Methyl-1-tosyl-1<i>H</i>-indole-2-carbaldehyde
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.968(2)
_cell_angle_beta                 79.794(2)
_cell_angle_gamma                83.505(2)
_cell_formula_units_Z            4
_cell_length_a                   8.4276(2)
_cell_length_b                   13.0126(3)
_cell_length_c                   14.2522(4)
_cell_measurement_reflns_used    2992
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.33
_cell_volume                     1509.25(7)
_computing_cell_refinement       'SAINT-NT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-NT (Bruker, 2005)'
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i>  (Farrugia, 2012) and  <i>Schakal-99</i>
(Keller, 1999)
;
_computing_publication_material
;
<i>WinGX</i>  (Farrugia, 2012) and  <i>PLATON</i>  (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16378
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                3668
_reflns_number_total             5936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fy2083.cif
_cod_data_source_block           I
_cod_database_code               2237306
_cod_database_fobs_code          2237306