Cyclic trihydroxamic acid derivatives
Đilović, Ivica; Matković-Čalogović, Dubravka; Kos, Ivan; Biruš, Mladen; Jadrijević-Mladar Takač, Milena; Acta Crystallographica Section C 63 (2007) o45–o47; doi:10.1107/S0108270106049985

data_2015720
_publ_section_title
;
 Cyclic trihydroxamic acid derivatives
;
_journal_coeditor_code           AV3046
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o45
_journal_page_last               o47
_journal_paper_doi               10.1107/S0108270106049985
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C24 H21 N3 O6'
_chemical_formula_moiety         'C24 H21 N3 O6'
_chemical_formula_sum            'C24 H21 N3 O6'
_chemical_formula_weight         447.44
_chemical_name_systematic
;
1,3,5-benzyloxy-1,3,5-triazinane-2,4,6-trione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.36(2)
_cell_angle_beta                 76.78(2)
_cell_angle_gamma                82.79(2)
_cell_formula_units_Z            2
_cell_length_a                   7.765(2)
_cell_length_b                   12.139(3)
_cell_length_c                   12.783(3)
_cell_measurement_temperature    113(2)
_cell_volume                     1073.8(5)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction,2003)'
_computing_data_reduction
'CrysAlis CCD [or RED?] (Oxford Diffraction,2003)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       '\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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0343
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_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         4.64
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.68
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_refine_diff_density_min         -0.350
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0545
_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^)+(0.1119P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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