Ethyl 4-(2-ethoxy-2-oxoethyl)-3-oxo-4,13-diazapentacyclo[11.8.0.0^2,11^.0^5,10^.0^14,19^]henicosa-1,5(10),6,8,11,14(19),15,17,20-nonaene-12-carboxylate
Meng, Qing-Hua; Wu, Ya-Nan; Jiang, Ke; Liu, Yun; Acta Crystallographica Section E 69 (2013) o1130–; doi:10.1107/S1600536813015833

data_2238293
_publ_section_title
;
 Ethyl
 4-(2-ethoxy-2-oxoethyl)-3-oxo-4,13-diazapentacyclo[11.8.0.0^2,11^.0^5,10^.0^14,19^]henicosa-1,5(10),6,8,11,14(19),15,17,20-nonaene-12-carboxylate
;
_journal_coeditor_code           YK2094
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1130
_journal_paper_doi               10.1107/S1600536813015833
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C26 H22 N2 O5'
_chemical_formula_moiety         'C26 H22 N2 O5'
_chemical_formula_sum            'C26 H22 N2 O5'
_chemical_formula_weight         442.46
_chemical_name_systematic
'Ethyl 4-(2-ethoxy-2-oxoethyl)-3-oxo-4,13-diazapentacyclo[11.8.0.0^2,11^.0^5,10^.0^14,19^]henicosa-1,5(10),6,8,11,14(19),15,17,20-nonaene-12-carboxylate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.33(3)
_cell_angle_beta                 75.38(3)
_cell_angle_gamma                86.18(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4000(17)
_cell_length_b                   11.008(2)
_cell_length_c                   12.304(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     1060.0(4)
_computing_cell_refinement       '<i>CAD-4 Software</i> (Enraf--Nonius, 1989)'
_computing_data_collection       '<i>CAD-4 Software</i> (Enraf--Nonius, 1989)'
_computing_data_reduction        '<i>XCAD4</i> (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
'<i>SHELXTL</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4095
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.245
_refine_ls_extinction_coef       0.056(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0670P)^2^+0.6558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                2855
_reflns_number_total             3811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            yk2094.cif
_cod_data_source_block           I
_cod_database_code               2238293
_cod_database_fobs_code          2238293