4-(4-Bromophenyl)-3,7,7-trimethyl-4,7,8,9-tetrahydro-2<i>H</i>-pyrazolo[3,4-<i>b</i>]quinolin-5(6<i>H</i>)-one
Cannon, Debbie; Quesada, Antonio; Quiroga, Jairo; Mejía, Diana; Insuasty, Braulio; Abonia, Rodrigo; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Low, John Nicolson; Acta Crystallographica Section E 57 (2001) o151–o153; doi:10.1107/S1600536801001453

data_2200173
_publ_section_title
4-(4-Bromophenyl)-3,7,7-trimethyl-4,7,8,9-tetrahydro-2<i>H</i>-pyrazolo[3,4-<i>b</i>]quinolin-5(6<i>H</i>)-one
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o151
_journal_page_last               o153
_journal_paper_doi               10.1107/S1600536801001453
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C19 H20 Br N3 O'
_chemical_formula_sum            'C19 H20 Br N3 O'
_chemical_formula_weight         386.29
_chemical_melting_point          587
_chemical_name_systematic
;
4-(4-bromophenyl)-3,7,7-trimethyl-4,7,8,9-tetrahydro-2H-pyrazolo[3,4-b]
quinolin-5(6H)-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                90.00
_cell_angle_beta                 107.2870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6673(2)
_cell_length_b                   14.6092(3)
_cell_length_c                   14.4783(5)
_cell_measurement_reflns_used    4653
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      1.02
_cell_volume                     1750.46(8)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLATON (Spek, 2000)'
_computing_publication_material
'SHELXL97  and WordPerfect macro PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full .959
_diffrn_measured_fraction_theta_max .959
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .041
_diffrn_reflns_av_sigmaI/netI    .0423
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10467
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    2.359
_exptl_absorpt_correction_T_max  .757
_exptl_absorpt_correction_T_min  .620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .13
_refine_diff_density_max         .337
_refine_diff_density_min         -.690
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .980
_refine_ls_R_factor_all          .047
_refine_ls_R_factor_gt           .035
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0565P)^2^+1.0640P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .096
_reflns_number_gt                2457
_reflns_number_total             2971
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            na6036.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200173
_cod_database_fobs_code          2200173