Crystal structure of methyl 6-methoxy-11-(4-methoxyphenyl)-16-methyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.0^2,7^.0^13,17^]heptadeca-2(7),3,5,13(17),15-pentaene-10-carboxylate
Vinayagam, V.; Bakthadoss, M.; Murugavel, S.; Manikandan, N.; Acta Crystallographica Section E 70 (2014) 127–129; doi:10.1107/S1600536814017929

data_2239882
_publ_section_title
;
 Crystal structure of methyl
 6-methoxy-11-(4-methoxyphenyl)-16-methyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.0^2,7^.0^13,17^]heptadeca-2(7),3,5,13(17),15-pentaene-10-carboxylate
;
_journal_coeditor_code           HB7257
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              127
_journal_page_last               129
_journal_paper_doi               10.1107/S1600536814017929
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C30 H28 N2 O6'
_chemical_formula_moiety         'C30 H28 N2 O6'
_chemical_formula_sum            'C30 H28 N2 O6'
_chemical_formula_weight         512.54
_chemical_name_systematic
'Methyl 6-methoxy-11-(4-methoxyphenyl)-16-methyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.0^2,7^.0^13,17^]heptadeca-2(7),3,5,13(17),15-pentaene-10-carboxylate'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.433(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9549(5)
_cell_length_b                   14.5280(5)
_cell_length_c                   13.8522(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     2564.00(15)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23615
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.141
_refine_ls_extinction_coef       0.0075(7)
_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   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0460P)^2^+0.5491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                3508
_reflns_number_total             4509
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7257sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239882
_cod_database_fobs_code          2239882