Pyrrolo-Annellated Carbazoles as Potential Antitumour-Active Compounds: Dimethyl 4-Methoxy-9-methyl-9<i>H</i>-carbazole-1,2-dicarboxylate and 5-Hydroxy-2-phenyl-10-methyl-1,2,3,10-tetrahydropyrrolo[3,4-<i>a</i>]carbazole-1,3-dione Methanol Solvate
Schollmeyer, D.; Fischer, G.; Pindur, U.; Acta Crystallographica Section C 52 (1996) 1277–1280; doi:10.1107/S010827019501609X

data_2004914
_publ_section_title
;Pyrrolo-Annellated Carbazoles as Potential Antitumour-Active Compounds:
 Dimethyl 4-Methoxy-9-methyl-9<i>H</i>-carbazole-1,2-dicarboxylate and
 5-Hydroxy-2-phenyl-10-methyl-1,2,3,10-tetrahydropyrrolo[3,4-<i>a</i>]carbazole-1,3-dione
 Methanol Solvate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1277
_journal_page_last               1280
_journal_paper_doi               10.1107/S010827019501609X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C18 H17 N1 O5'
_chemical_formula_sum            'C18 H17 N O5'
_chemical_formula_weight         327.34
_chemical_name_systematic
;
4-Methoxy-9-methyl-9H-carbazol-1,2-dimethyldicarboxalat
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.888(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.8415(3)
_cell_length_b                   24.411(3)
_cell_length_c                   19.3770(10)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      70
_cell_measurement_theta_min      60
_cell_volume                     3219.0(5)
_computing_cell_refinement       'CELSIUS (Svenson, 1974)'
_computing_data_collection       'CAD-4 Software (Enraf Nonius, 1989)'
_computing_data_reduction        'CORINC (Dr\"ager & Gattow, 1971)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5416
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6818
_diffrn_reflns_theta_max         70.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%
'5 [corrected with a cubic spline function (CORINC; Dr\"ager & Gattow, 1971)]'
_diffrn_standards_interval_time  66.7
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'rectangular prism'
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       colourless
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_refine_diff_density_max         .387
_refine_diff_density_min         -.278
_refine_ls_extinction_coef       0.0030(6)
_refine_ls_extinction_method     'SHELX76 (Sheldrick, 1976)'
_refine_ls_goodness_of_fit_all   6.88
_refine_ls_hydrogen_treatment    'H-atom coordinates refined only'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         4182
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.06
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)+ 0.0002Fo^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.07
_reflns_number_observed          4182
_reflns_number_total             5236
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1206.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo)+
0.0002Fo^2^] ' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo)+ 0.0002Fo^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3219.1(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H17 N1 O5'
_cod_database_code               2004914