Synthesis of ester-substituted dihydroacridine derivatives and their spectroscopic properties
Suzuki, Ryota; Tada, Reiki; Hosoda, Takumi; Miura, Youhei; Yoshioka, Naoki; New J. Chem. 40 (2016) 2920–2926; doi:10.1039/C5NJ02839F

data_7055324
_publ_section_title
;
 Synthesis of ester-substituted dihydroacridine derivatives and their
 spectroscopic properties
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              2920
_journal_page_last               2926
_journal_paper_doi               10.1039/C5NJ02839F
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C41 H31 N O4'
_chemical_formula_weight         601.67
_chemical_name_systematic
2,7-Bis(4-methoxycarbonylphenyl)-9,9-diphenyl-9,10-dihydroacridine)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'APEX2 V 2014.11-0(Bruker AXS)'
_audit_update_record
;
2015-12-26 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.6687(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2394(7)
_cell_length_b                   18.8894(11)
_cell_length_c                   13.5842(8)
_cell_measurement_reflns_used    9123
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      23.8381
_cell_measurement_theta_min      2.2936
_cell_volume                     3137.2(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection
'Bruker Instrument Service V3.0.28(Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XSHELL V 6.3.1 (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 V 2014.11-0(Bruker AXS)'
_computing_structure_refinement  'APEX2 V 2014.11-0(Bruker AXS)'
_computing_structure_solution    'APEX2 V 2014.11-0(Bruker AXS)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayered conforcal mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29202
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         2.19
_diffrn_source                   'micro focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS'
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2/n-hexane'
_exptl_crystal_size_max          0.677
_exptl_crystal_size_mid          0.621
_exptl_crystal_size_min          0.370
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.3736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1714
_reflns_number_gt                3878
_reflns_number_total             5890
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj02839f2.cif
_cod_data_source_block           I
_cod_database_code               7055324
_shelx_res_checksum              46070