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_2004915
_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          'C21 H14 N2 O3, CH4 O'
_chemical_formula_structural     'C21 H14 N2 O3, CH4 O'
_chemical_formula_sum            'C22 H18 N2 O4'
_chemical_formula_weight         374.38
_chemical_name_systematic
;
2-Benzene-9-hydroxy-4-methyl-2H,4H-pyrrolo-[2,3-b]carbazole-1,3-dione
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.028(2)
_cell_length_b                   11.6980(10)
_cell_length_c                   7.0116(3)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70
_cell_measurement_theta_min      60
_cell_volume                     1806.8(2)
_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      293(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     1.54180
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3683
_diffrn_reflns_theta_max         69.94
_diffrn_reflns_theta_min         3.78
_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    0.786
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         .172
_refine_diff_density_min         -.225
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881 x=0.5(5)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.009
_refine_ls_goodness_of_fit_obs   1.047
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3386
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.009
_refine_ls_restrained_S_obs      1.047
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_obs          0.0628
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+( 0.1012P)^2^+0.6799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1852
_refine_ls_wR_factor_obs         0.1619
_reflns_number_observed          2466
_reflns_number_total             3386
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1206.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(
0.1012P)^2^+0.6799P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+( 0.1012P)^2^+0.6799P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004915