Diethyl 2,6-bis(4-isopropylphenyl)-4,8-dioxo-2,6,3a,4a,7a,8a-hexaazaperhydrocyclopenta[<i>def</i>]fluorene-8b,8c-dicarboxylate
Zi-Hua Wang; Juan Li; Jing Qin; Acta Crystallographica Section E 63 (2007) o3615–o3615; doi:10.1107/S160053680703440X

data_2214511
_publ_section_title
;Diethyl
 2,6-bis(4-isopropylphenyl)-4,8-dioxo-2,6,3a,4a,7a,8a-hexaazaperhydrocyclopenta[<i>def</i>]fluorene-8b,8c-dicarboxylate
;
_journal_coeditor_code           BI2201
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3615
_journal_page_last               o3615
_journal_paper_doi               10.1107/S160053680703440X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C32 H40 N6 O6'
_chemical_formula_moiety         'C32 H40 N6 O6'
_chemical_formula_sum            'C32 H40 N6 O6'
_chemical_formula_weight         604.70
_chemical_name_common
;
N,N'-Bis(N,N-dimethyl-p-isopropylphenylamine)bis(ethoxycarbonyl)glycoluril
;
_chemical_name_systematic
;
Diethyl 2,6-bis(4-isopropylphenyl)-4,8-dioxo-2,6,3a,4a,7a,8a-
hexaazaperhydrocyclopenta[def]fluorene-8b,8c-dicarboxylate
;
_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                94.923(2)
_cell_angle_beta                 107.235(2)
_cell_angle_gamma                91.014(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1090(13)
_cell_length_b                   12.0760(16)
_cell_length_c                   13.3560(18)
_cell_measurement_reflns_used    4147
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.44
_cell_volume                     1549.9(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7805
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.645
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5378
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0588
_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^)+(0.0849P)^2^+0.7695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1670
_reflns_number_gt                4588
_reflns_number_total             5378
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2201.cif
_cod_data_source_block           I
_cod_database_code               2214511
_cod_database_fobs_code          2214511