5-Butylamino-2-[2-(dimethylamino)ethyl]-1<i>H</i>-benz[<i>de</i>]isoquinoline-1,3(2<i>H</i>)-dione
Xie, Li-Juan; Acta Crystallographica Section E 66 (2010) o1454–; doi:10.1107/S1600536810018702

data_2226041
_publ_section_title
;
 5-Butylamino-2-[2-(dimethylamino)ethyl]-1<i>H</i>-benz[<i>de</i>]isoquinoline-1,3(2<i>H</i>)-dione
;
_journal_coeditor_code           BH2282
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1454
_journal_paper_doi               10.1107/S1600536810018702
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H25 N3 O2'
_chemical_formula_moiety         'C20 H25 N3 O2'
_chemical_formula_sum            'C20 H25 N3 O2'
_chemical_formula_weight         339.43
_chemical_name_systematic
;
5-Butylamino-2-[2-(dimethylamino)ethyl]-1<i>H</i>-benz[<i>de</i>]isoquinoline-
1,3(2<i>H</i>)-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.329(2)
_cell_angle_beta                 70.599(2)
_cell_angle_gamma                70.759(2)
_cell_formula_units_Z            4
_cell_length_a                   11.5978(12)
_cell_length_b                   12.5362(13)
_cell_length_c                   14.3721(16)
_cell_measurement_reflns_used    1325
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      48.951
_cell_measurement_theta_min      5.162
_cell_volume                     1816.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10049
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.329
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.343
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_refine_ls_extinction_coef       0.0040(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7018
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.0682
_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^)+(0.0653P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                3025
_reflns_number_total             7018
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2282.cif
_cod_data_source_block           I
_cod_database_code               2226041
_cod_database_fobs_code          2226041