Methyl 1-oxo-2,3,4,9-tetrahydro-1<i>H</i>-carbazole-2-carboxylate
A. Thiruvalluvar; A. Thomas Gunaseelan; A. Ebenezer Martin; K. J. Rajendra Prasad; R. J. Butcher; Acta Crystallographica Section E 63 (2007) o3622–o3622; doi:10.1107/S1600536807035660

data_2214902
_publ_section_title
;
 Methyl 1-oxo-2,3,4,9-tetrahydro-1<i>H</i>-carbazole-2-carboxylate
;
_journal_coeditor_code           WN2176
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3622
_journal_page_last               o3622
_journal_paper_doi               10.1107/S1600536807035660
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H13 N O3'
_chemical_formula_moiety         'C14 H13 N O3'
_chemical_formula_structural     'C14 H13 N O3'
_chemical_formula_sum            'C14 H13 N O3'
_chemical_formula_weight         243.25
_chemical_melting_point          409.0(10)
_chemical_name_common            'substituted carbazole'
_chemical_name_systematic
;
Methyl 1-oxo-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate
;
_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
_cell_angle_alpha                88.575(14)
_cell_angle_beta                 76.881(15)
_cell_angle_gamma                79.367(14)
_cell_formula_units_Z            2
_cell_length_a                   6.9814(12)
_cell_length_b                   8.1303(13)
_cell_length_c                   10.780(2)
_cell_measurement_reflns_used    2541
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      30.6286
_cell_measurement_theta_min      4.7914
_cell_volume                     585.59(18)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED'
_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 0.992
_diffrn_measured_fraction_theta_max 0.876
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6572
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.65
_diffrn_reflns_theta_min         4.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.440
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3176
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0671
_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^)+(0.1197P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1988
_refine_ls_wR_factor_ref         0.2210
_reflns_number_gt                1673
_reflns_number_total             3176
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2176.cif
_cod_data_source_block           I
_cod_database_code               2214902
_cod_database_fobs_code          2214902