1,10-Dihydro-3,9-dimethylpyrazolo[3,4-<i>a</i>]carbazole
A. Ebenezer Martin; A. Thomas Gunaseelan; A. Thiruvalluvar; K. J. Rajendra Prasad; R. J. Butcher; Acta Crystallographica Section E 63 (2007) o3471–o3471; doi:10.1107/S160053680703351X

data_2214525
_publ_section_title
;
 1,10-Dihydro-3,9-dimethylpyrazolo[3,4-<i>a</i>]carbazole
;
_journal_coeditor_code           BQ2027
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3471
_journal_page_last               o3471
_journal_paper_doi               10.1107/S160053680703351X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H13 N3'
_chemical_formula_moiety         'C15 H13 N3'
_chemical_formula_structural     'C15 H13 N3'
_chemical_formula_sum            'C15 H13 N3'
_chemical_formula_weight         235.28
_chemical_melting_point          416.0(10)
_chemical_name_common            pyrazolocarbazole
_chemical_name_systematic
;
1,10-Dihydro-3,9-dimethylpyrazolo[3,4-a]carbazole
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 101.796(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6553(8)
_cell_length_b                   5.7418(3)
_cell_length_c                   18.0804(12)
_cell_measurement_reflns_used    2712
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      32.4119
_cell_measurement_theta_min      4.7683
_cell_volume                     1184.43(13)
_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 0.920
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.1965
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11247
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.44
_diffrn_reflns_theta_min         4.77
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            light_brown
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.812
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0432
_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^)+(0.045P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                1587
_reflns_number_total             3939
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2027.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214525
_cod_database_fobs_code          2214525