<i>N</i>,<i>N</i>',<i>N</i>''-Tribenzyloxydicarbonimidic diamide
Đilović, Ivica; Matković-Čalogović, Dubravka; Kos, Ivan; Biruš, Mladen; Jadrijević Mladar-Takač, Milena; Acta Crystallographica Section E 62 (2006) o1016–o1018; doi:10.1107/S1600536806004582

data_2208271
_publ_section_title
;
 <i>N</i>,<i>N</i>',<i>N</i>''-Tribenzyloxydicarbonimidic diamide
;
_journal_coeditor_code           BV2002
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1016
_journal_page_last               o1018
_journal_paper_doi               10.1107/S1600536806004582
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C23 H23 N3 O5'
_chemical_formula_moiety         'C23 H23 N3 O5'
_chemical_formula_sum            'C23 H23 N3 O5'
_chemical_formula_weight         421.44
_chemical_name_common
;
N,N,N'-tris(benzyloxy)dicarbonimidic diamide
;
_chemical_name_systematic
;
N,N',N''-tribenzyloxyiminodicarbonic diamide
;
_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                100.763(14)
_cell_angle_beta                 90.447(14)
_cell_angle_gamma                107.227(16)
_cell_formula_units_Z            4
_cell_length_a                   8.9947(17)
_cell_length_b                   13.820(3)
_cell_length_c                   18.714(3)
_cell_measurement_reflns_used    1132
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      4.58
_cell_volume                     2177.9(8)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16124
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.96
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.220
_refine_ls_extinction_coef       0.0052(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         7635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0919P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                5022
_reflns_number_total             7635
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2002.cif
_cod_data_source_block           I
_cod_database_code               2208271