(2<i>RS</i>,3<i>SR</i>,10<i>SR</i>,11<i>RS</i>)-3,10-Diphenoxy-18,21-dioxa-5,8-diazapentacyclo[20.4.0.0^2,5^.0^8,11^.0^12,17^]hexacosa-1(26),12,14,16,22,24-hexaene-4,9-dione ethyl acetate hemisolvate
Suresh, J.; Arumugam, Natarajan; Almansour, Abdulrahman I.; Karama, Usama; Lakshman, P. L. Nilantha; Acta Crystallographica Section E 67 (2011) o2203–; doi:10.1107/S1600536811030200

data_2231220
_publ_section_title
;
 (2<i>RS</i>,3<i>SR</i>,10<i>SR</i>,11<i>RS</i>)-3,10-Diphenoxy-18,21-dioxa-5,8-diazapentacyclo[20.4.0.0^2,5^.0^8,11^.0^12,17^]hexacosa-1(26),12,14,16,22,24-hexaene-4,9-dione
 ethyl acetate hemisolvate
;
_journal_coeditor_code           LW2069
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2203
_journal_paper_doi               10.1107/S1600536811030200
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C34 H30 N2 O6, 0.5(C4 H8 O2)'
_chemical_formula_moiety         'C34 H30 N2 O6, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C36 H34 N2 O7'
_chemical_formula_weight         606.65
_chemical_name_systematic
;
(2<i>RS</i>,3<i>SR</i>,10<i>SR</i>,11<i>RS</i>)-3,10-Diphenoxy-18,21-dioxa-5,8-
diazapentacyclo[20.4.0.0^2,5^.0^8,11^.0^12,17^]hexacosa-
1(26),12,14,16,22,24-hexaene-4,9-dione ethyl acetate hemisolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.722(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.037(3)
_cell_length_b                   17.201(3)
_cell_length_c                   21.589(4)
_cell_measurement_reflns_used    2500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     6344(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            64493
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         13208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0801P)^2^+1.3813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1748
_reflns_number_gt                7192
_reflns_number_total             13208
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lw2069.cif
_cod_data_source_block           I
_cod_original_cell_volume        6343.67(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231220
_cod_database_fobs_code          2231220