1-(1-Amino-4-bromo-9,10-dioxo-9,10-dihydroanthracen-2-ylcarbonyl)-1,3-dicyclohexylurea
Li Wu; Hui-Min Liu; Wen-Tao Zhao; Wen-Qin Zhang; Acta Crystallographica Section C 62 (2006) o435–o437; doi:10.1107/S0108270106016520

data_2015443
_publ_section_title
1-(1-Amino-4-bromo-9,10-dioxo-9,10-dihydroanthracen-2-ylcarbonyl)-1,3-dicyclohexylurea
_journal_coeditor_code           HJ3008
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o435
_journal_page_last               o437
_journal_paper_doi               10.1107/S0108270106016520
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C28 H30 Br N3 O4'
_chemical_formula_moiety         'C28 H30 Br1 N3 O4'
_chemical_formula_sum            'C28 H30 Br N3 O4'
_chemical_formula_weight         552.45
_chemical_melting_point          .558E-305
_chemical_name_systematic
;
1-(1-Amino-4-bromo-9,10-dioxo-9,10-dihydroanthracene-2-carbonyl)-
1,3-dicyclohexylurea
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.095(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.725(6)
_cell_length_b                   9.727(3)
_cell_length_c                   25.306(7)
_cell_measurement_reflns_used    2090
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.06
_cell_measurement_theta_min      2.32
_cell_volume                     5073(3)
_computing_cell_refinement       APEX-II
_computing_data_collection       'APEX-II (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13483
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.660
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar?
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4495
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0411P)^2^+5.4394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                2936
_reflns_number_total             4495
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3008.cif
_cod_data_source_block           I
_cod_original_cell_volume        5073(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C28 H30 Br1 N3 O4'
_cod_database_code               2015443
_cod_database_fobs_code          2015443