Crystal structure of 26-(4-methylphenyl)-8,11,14,17-tetraoxa-28-azatetracyclo[22.3.1.0^2,7^.0^18,23^]hexacosa-2,4,6,18(23),19,21,24(1),25,27-nonaene
Tran, T. Thanh Van; Anh, Le Tuan; Nguyen, Hung Huy; Truong, Hong Hieu; Soldatenkov, Anatoly T.; Acta Crystallographica Section E 72 (2016) 663–666; doi:10.1107/S2056989016005752

data_2241648
_publ_section_title
;
 Crystal structure of
 26-(4-methylphenyl)-8,11,14,17-tetraoxa-28-azatetracyclo[22.3.1.0^2,7^.0^18,23^]hexacosa-2,4,6,18(23),19,21,24(1),25,27-nonaene
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              663
_journal_page_last               666
_journal_paper_doi               10.1107/S2056989016005752
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C30 H29 N O4'
_chemical_formula_moiety         'C30 H29 N O4'
_chemical_formula_sum            'C30 H29 N O4'
_chemical_formula_weight         467.54
_chemical_name_systematic
26-(4-Methylphenyl)-8,11,14,17-tetraoxa-28-azatetracyclo[22.3.1.0^2,7^.0^18,23^]hexacosa-2,4,6,18(23),19,21,24(1),25,27-nonaene
_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
_cell_angle_alpha                90
_cell_angle_beta                 100.6070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0819(4)
_cell_length_b                   10.4531(4)
_cell_length_c                   23.6016(9)
_cell_measurement_reflns_used    9281
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.318
_cell_measurement_theta_min      2.851
_cell_volume                     2444.80(16)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and Mercury (Macrae <i>et
al.</i>,  2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and PLATON (Spek,
2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 0.5
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 Quest Bruker CMOS'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            77012
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.875
_diffrn_reflns_theta_min         2.832
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+1.1744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                4706
_reflns_number_total             5825
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5294sup1.cif
_cod_data_source_block           I
_cod_database_code               2241648
_cod_database_fobs_code          2241648
_shelx_hkl_checksum              12955
_shelx_res_checksum              39443