Di-<i>tert</i>-butyl 2,6,11-trioxo-2,3-dihydro-1<i>H</i>-anthra[1,2-<i>d</i>]imidazole-1,3-diacetate
Afrakssou, Zahra; Rodi, Yousef Kandri; Saffon, Natalie; Essassi, El Mokhtar; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) o1730–; doi:10.1107/S1600536811022914

data_2230937
_publ_section_title
;
 Di-<i>tert</i>-butyl
 2,6,11-trioxo-2,3-dihydro-1<i>H</i>-anthra[1,2-<i>d</i>]imidazole-1,3-diacetate
;
_journal_coeditor_code           XU5244
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1730
_journal_paper_doi               10.1107/S1600536811022914
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C27 H28 N2 O7'
_chemical_formula_moiety         'C27 H28 N2 O7'
_chemical_formula_sum            'C27 H28 N2 O7'
_chemical_formula_weight         492.51
_chemical_name_systematic
;
Di-<i>tert</i>-butyl
2,6,11-trioxo-2,3-dihydro-1<i>H</i>-anthra[1,2-<i>d</i>]imidazole-1,3-diacetate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.5830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.5785(4)
_cell_length_b                   13.0330(3)
_cell_length_c                   9.9269(2)
_cell_measurement_reflns_used    5392
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.4600
_cell_measurement_theta_min      2.5793
_cell_volume                     2532.88(9)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII'
_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  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            37371
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.314
_refine_ls_extinction_coef       0.0068(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5172
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0860P)^2^+1.5472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1904
_reflns_number_gt                2929
_reflns_number_total             5172
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5244.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230937
_cod_database_fobs_code          2230937