1-(2-Chlorophenyl)-<i>N</i>-methyl-<i>N</i>-(1-methylpropyl)isoquinoline-3-carboxamide
Kubicki, Maciej; Codding, Penelope W.; Acta Crystallographica Section E 57 (2001) o389–o391; doi:10.1107/S160053680100530X

data_2200332
_publ_section_title
1-(2-Chlorophenyl)-<i>N</i>-methyl-<i>N</i>-(1-methylpropyl)isoquinoline-3-carboxamide
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o389
_journal_page_last               o391
_journal_paper_doi               10.1107/S160053680100530X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C21 H21 Cl N2 O'
_chemical_formula_moiety         'C21 H21 Cl N2 O'
_chemical_formula_sum            'C21 H21 Cl N2 O'
_chemical_formula_weight         352.85
_chemical_name_common            PK11195
_chemical_name_systematic
;
1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)isoquinoline-3-carboxamide
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.33(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.365(2)
_cell_length_b                   15.529(4)
_cell_length_c                   11.767(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      11
_cell_volume                     1890.8(8)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software(Enraf-Nonius, 1989)'
_computing_data_reduction        'ENPROC (Rettig, 1978)'
_computing_molecular_graphics
'Stereochemical Workstation Operation Manual (Siemens, 1989)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .992
_diffrn_measured_fraction_theta_max .992
_diffrn_measurement_device_type  'CAD4-F four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  Ni-filter
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0738
_diffrn_reflns_av_sigmaI/netI    .0771
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7214
_diffrn_reflns_theta_full        67.49
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         4.27
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  33
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.860
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         .635
_refine_diff_density_min         -.507
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.291
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3385
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.292
_refine_ls_R_factor_all          .0962
_refine_ls_R_factor_gt           .0688
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.005P)^2^+0.5P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1640
_reflns_number_gt                2278
_reflns_number_total             3385
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om6013.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200332
_cod_database_fobs_code          2200332