7-{3-Ethoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl}-5,6,8,9-tetrahydrodibenzo[<i>c</i>,<i>h</i>]acridine
Zhang, Sijing; Han, Heguo; Xu, Yahan; Ma, Wen; Wu, Jieying; IUCrData 4 (2019) x191205–; doi:10.1107/S2414314619012057

data_1552301
_publ_section_title
;
 7-{3-Ethoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl}-5,6,8,9-tetrahydrodibenzo[<i>c</i>,<i>h</i>]acridine
;
_journal_coeditor_code           HB4313
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x191205
_journal_paper_doi               10.1107/S2414314619012057
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C34 H35 N O4'
_chemical_formula_moiety         'C34 H35 N O4'
_chemical_formula_sum            'C34 H35 N O4'
_chemical_formula_weight         521.63
_chemical_name_systematic
7-{3-Ethoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl}-5,6,8,9-tetrahydrodibenzo[<i>c</i>,<i>h</i>]acridine
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 111.056(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1797(13)
_cell_length_b                   30.203(4)
_cell_length_c                   11.0131(16)
_cell_measurement_reflns_used    7039
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.79
_cell_measurement_theta_min      2.38
_cell_volume                     2849.6(7)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22024
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.350
_diffrn_reflns_theta_min         1.348
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5934
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+0.4744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1498
_reflns_number_gt                4199
_reflns_number_total             5934
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4313sup1.cif
_cod_data_source_block           I
_cod_database_code               1552301
_cod_database_fobs_code          1552301
_shelx_estimated_absorpt_t_min   0.991
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              87710
_shelx_res_checksum              18319