5,7,12,14-Tetrahydro[2,3-<i>b</i>]quinolinoacridine (β form)
Nishimura, Naoko; Senju, Takatoshi; Mizuguchi, Jin; Acta Crystallographica Section E 62 (2006) o4683–o4685; doi:10.1107/S1600536806037524

data_2210746
_publ_section_title
;
 5,7,12,14-Tetrahydro[2,3-<i>b</i>]quinolinoacridine (\b form)
;
_journal_coeditor_code           OB2065
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4683
_journal_page_last               o4685
_journal_paper_doi               10.1107/S1600536806037524
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H12 N2 O2'
_chemical_formula_moiety         'C20 H12 N2 O2'
_chemical_formula_sum            'C20 H12 N2 O2'
_chemical_formula_weight         312.32
_chemical_name_systematic
;
5,7,12,14-Tetrahydro[2,3-b]quinolinoacridine (\b form)
;
_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                90.0000
_cell_angle_beta                 95.861(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   5.7366(6)
_cell_length_b                   3.8851(4)
_cell_length_c                   29.880(4)
_cell_measurement_reflns_used    4867
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.0
_cell_volume                     662.46(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC, 2005)
;
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.120
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            5102
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             324.00
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.40
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1187
_refine_ls_R_factor_gt           0.1602
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1985P)^2^+9.1P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.4313
_reflns_number_gt                977
_reflns_number_total             1187
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob2065.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210746
_cod_database_fobs_code          2210746