24-Acetyl-8,11,14-trioxa-24,27-diazapentacyclo[19.5.1.1^22,26^.0^2,7^.0^15,20^]octacosa-2,4,6,15(20),16,18-hexaen-28-one
Anh, Le Tuan; Hieu, Truong Hong; Soldatenkov, Anatoly T.; Kolyadina, Nadezhda M.; Khrustalev, Victor N.; Acta Crystallographica Section E 68 (2012) o2165–o2166; doi:10.1107/S1600536812027274

data_2235344
_publ_section_title
;
 24-Acetyl-8,11,14-trioxa-24,27-diazapentacyclo[19.5.1.1^22,26^.0^2,7^.0^15,20^]octacosa-2,4,6,15(20),16,18-hexaen-28-one
;
_journal_coeditor_code           AA2068
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2165
_journal_page_last               o2166
_journal_paper_doi               10.1107/S1600536812027274
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C25 H28 N2 O5'
_chemical_formula_moiety         'C25 H28 N2 O5'
_chemical_formula_sum            'C25 H28 N2 O5'
_chemical_formula_weight         436.49
_chemical_name_systematic
;
24-Acetyl-8,11,14-trioxa-24,27-
diazapentacyclo[19.5.1.1^22,26^.0^2,7^.0^15,20^]octacosa-
2,4,6,15(20),16,18-hexaen-28-one
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.1756(6)
_cell_length_b                   11.1724(4)
_cell_length_c                   22.6546(8)
_cell_measurement_reflns_used    6757
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.35
_cell_volume                     4347.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            54466
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         6326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0483P)^2^+1.18P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                4682
_reflns_number_total             6326
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            aa2068.cif
_cod_data_source_block           I
_cod_database_code               2235344
_cod_database_fobs_code          2235344