1,2-Dihydro-8-methyl-4(3<i>H</i>)-carbazolone prepared by a new arynic cyclization reaction
Ianelli, Sandra; Nardelli, Mario; Belletti, Daniele; Caubère, Caterine; Caubère, Paul; Jamart-Grégoire, Brigitte; Acta Crystallographica Section C 50 (1994) 1919–1922; doi:10.1107/S0108270194002611

data_2010315
_publ_section_title
;
 1,2-Dihydro-8-methyl-4(3<i>H</i>)-carbazolone prepared by a new arynic
 cyclization reaction
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1919
_journal_page_last               1922
_journal_paper_doi               10.1107/S0108270194002611
_journal_volume                  50
_journal_year                    1994
_chemical_formula_analytical     'C13 H13 N O'
_chemical_formula_sum            'C13 H13 N O'
_chemical_formula_weight         199.25
_chemical_name_systematic
;
1,2-Dihydro-8-methyl-9H-carbazol-4(3H)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.
_cell_angle_beta                 105.29(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.706(6)
_cell_length_b                   9.908(4)
_cell_length_c                   8.126(3)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      25
_cell_volume                     1064.4(8)
_computing_cell_refinement       'LQPARM (Nardelli & Mangia, 1984)'
_computing_data_collection       'local programs'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    ORTEP
_computing_publication_material
;
 PARST (Nardelli, 1983); PARSTCIF (Nardelli, 1991)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens-AED diffractometer'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  Ni-filter
_diffrn_radiation_source         'fine focus sealed X-ray tube'
_diffrn_radiation_type           'Cu K-\a~1~'
_diffrn_radiation_wavelength     1.5405620
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3916
_diffrn_reflns_reduction_process
;
Standard Lp correction.
;
_diffrn_reflns_theta_max         70.49
_diffrn_reflns_theta_min         5.58
_diffrn_standards_decay_%        'within statistical fluctuation'
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_description
;
small prisms
;
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.215
_refine_ls_extinction_coef       0.010(3)
_refine_ls_extinction_method
'F~c~^*^ = kF~c~[1+0.001xF~c~^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_all   1.074
_refine_ls_goodness_of_fit_obs   1.114
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         1988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.434
_refine_ls_restrained_S_obs      1.114
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_obs          0.0830
_refine_ls_shift/esd_max         0.011
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.1742P)^2^+0.2112P]
 where P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.3721
_refine_ls_wR_factor_obs         0.2314
_reflns_number_observed          1317
_reflns_number_total             2025
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            li1111.cif
_cod_data_source_block           2CC1dat
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010315