1-[2-(2,6-Diisopropylanilino)-1-naphthyl]isoquinoline
Howard, Ruth H.; Theobald, Nicola; Bochmann, Manfred; Wright, Joseph A.; Acta Crystallographica Section C 66 (2010) o310–o312; doi:10.1107/S0108270110018433

data_2017673
_publ_section_title
;
 1-[2-(2,6-Diisopropylanilino)-1-naphthyl]isoquinoline
;
_journal_coeditor_code           GD3345
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o310
_journal_page_last               o312
_journal_paper_doi               10.1107/S0108270110018433
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C31 H30 N2'
_chemical_formula_moiety         'C31 H30 N2'
_chemical_formula_sum            'C31 H30 N2'
_chemical_formula_weight         430.57
_chemical_name_systematic
;
1-[2-(2,6-Diisopropylanilino)-1-naphthyl]isoquinoline
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0996(10)
_cell_length_b                   11.2154(12)
_cell_length_c                   23.974(3)
_cell_measurement_reflns_used    3905
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      33.9983
_cell_measurement_theta_min      4.0631
_cell_volume                     2446.7(5)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009), WinGX
(Farrugia, 1999) and
enCIFer (Allen <i>et al.</i>, 2004)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Xcalibur 3 CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1779
_diffrn_reflns_av_sigmaI/netI    0.0985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28412
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         4.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         2579
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0422P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                1584
_reflns_number_total             2579
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3345.cif
_cod_data_source_block           II
_cod_database_code               2017673
_cod_database_fobs_code          2017673