8,8'-Dichloro-1,1',5,5'-tetrahydro-10,10'-bipyrrolo[1,2-<i>b</i>]isoquinoline-3,3'(2<i>H</i>,2'<i>H</i>)-dione
Camus, Fabrice; Norberg, Bernadette; Bourry, Anne; Akué-Gédu, Rufine; Rigo, Benoît; Durant, François; Acta Crystallographica Section E 59 (2003) o1002–o1003; doi:10.1107/S1600536803013436

data_2202607
_publ_section_title
8,8'-Dichloro-1,1',5,5'-tetrahydro-10,10'-bipyrrolo[1,2-<i>b</i>]isoquinoline-3,3'(2<i>H</i>,2'<i>H</i>)-dione
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1002
_journal_page_last               o1003
_journal_paper_doi               10.1107/S1600536803013436
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C24 H18 Cl2 N2 O2'
_chemical_formula_moiety         'C24 H18 Cl2 N2 O2'
_chemical_formula_sum            'C24 H18 Cl2 N2 O2'
_chemical_formula_weight         437.30
_chemical_name_systematic
;
8,8'-dichloro-1,1',5,5'-tetrahydro-10,10'-bipyrrolo[1,2-b]
isoquinolin-3,3'(2H,2'H)-dione
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1130(10)
_cell_length_b                   12.0890(10)
_cell_length_c                   20.181(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      32
_cell_volume                     1977.0(4)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction        'PLATON (Spek, 2003)'
_computing_molecular_graphics    PLATON
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \q/q2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'long fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6211
_diffrn_reflns_theta_full        71.93
_diffrn_reflns_theta_max         71.93
_diffrn_reflns_theta_min         4.26
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.157
_exptl_absorpt_correction_T_max  0.7431
_exptl_absorpt_correction_T_min  0.4315
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.440
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.066P)^2^+0.791P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                3055
_reflns_number_total             3864
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6081.cif
_cod_data_source_block           VI
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202607
_cod_database_fobs_code          2202607