2,4-Dioxo-1,5-benzodiazepino-15-crown-3
Cherif Alaoui, L.; Kandri Rodi, Y.; Haoudi , A.; Obbade, S.; Essassi, E. M.; Acta Crystallographica Section E 63 (2007) o3494–o3494; doi:10.1107/S1600536807029753

data_2214613
_publ_section_title
;
 2,4-Dioxo-1,5-benzodiazepino-15-crown-3
;
_journal_coeditor_code           DN2198
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3494
_journal_page_last               o3494
_journal_paper_doi               10.1107/S1600536807029753
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H22 N2 O5'
_chemical_formula_moiety         'C17 H22 N2 O5'
_chemical_formula_sum            'C17 H22 N2 O5'
_chemical_formula_weight         334.37
_chemical_name_systematic
;
4,7,10-Trioxa-1,13-diazatricyclo[11.6.3.0^14,19^]icosa-14,16,18-triene-
20,22-dione
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.692(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.786(3)
_cell_length_b                   8.092(2)
_cell_length_c                   18.062(5)
_cell_measurement_reflns_used    8091
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.20
_cell_measurement_theta_min      2.32
_cell_volume                     1673.7(8)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            58268
_diffrn_reflns_theta_full        28.57
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0687P)^2^+0.6508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1505
_reflns_number_gt                2847
_reflns_number_total             4249
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2198.cif
_cod_data_source_block           I
_cod_original_cell_volume        1673.8(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214613
_cod_database_fobs_code          2214613