9-Methyl-2,3,4,9-tetrahydro-1<i>H</i>-carbazol-1-one
A. Thiruvalluvar; A. Thomas Gunaseelan; A. Ebenezer Martin; K. J. Rajendra Prasad; R. J. Butcher; Acta Crystallographica Section E 63 (2007) o3524–o3524; doi:10.1107/S1600536807034307

data_2214906
_publ_section_title
;
 9-Methyl-2,3,4,9-tetrahydro-1<i>H</i>-carbazol-1-one
;
_journal_coeditor_code           WW2091
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3524
_journal_page_last               o3524
_journal_paper_doi               10.1107/S1600536807034307
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H13 N O'
_chemical_formula_moiety         'C13 H13 N O'
_chemical_formula_structural     'C13 H13 N O'
_chemical_formula_sum            'C13 H13 N O'
_chemical_formula_weight         199.24
_chemical_melting_point          453.0(10)
_chemical_name_common            methyl-carbazole
_chemical_name_systematic
;
9-Methyl-2,3,4,9-tetrahydro-<i>1H</i>-carbazol-1-one
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4974(5)
_cell_length_b                   14.9690(11)
_cell_length_c                   8.9885(10)
_cell_measurement_reflns_used    2548
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      30.4191
_cell_measurement_theta_min      4.7346
_cell_volume                     1008.77(15)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4884
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         5.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(CrysAlis CCD or RED?; Oxford Diffraction, 2007)'
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.303
_refine_ls_abs_structure_details
;
see Refinement section in supplementary materials
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1464
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0626P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                1056
_reflns_number_total             1464
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww2091.cif
_cod_data_source_block           I
_cod_database_code               2214906
_cod_database_fobs_code          2214906