3,4-Bis[1-(prop-2-ynyl)-1<i>H</i>-indol-3-yl]-1<i>H</i>-pyrrole-2,5-dione
Huang, Mu-Hua; Gao, Yong-Chen; Yang, Feng-Ling; Luo, Yun-Jun; Acta Crystallographica Section E 69 (2013) o924–o925; doi:10.1107/S1600536813012889

data_2237952
_publ_section_title
;
 3,4-Bis[1-(prop-2-ynyl)-1<i>H</i>-indol-3-yl]-1<i>H</i>-pyrrole-2,5-dione
;
_journal_coeditor_code           LH5613
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o924
_journal_page_last               o925
_journal_paper_doi               10.1107/S1600536813012889
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C26 H17 N3 O2'
_chemical_formula_moiety         'C26 H17 N3 O2'
_chemical_formula_sum            'C26 H17 N3 O2'
_chemical_formula_weight         403.43
_chemical_name_systematic
;
3,4-Bis[1-(prop-2-ynyl)-1<i>H</i>-indol-3-yl]-1<i>H</i>-pyrrole-2,5-dione
;
_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                62.860(17)
_cell_angle_beta                 73.625(16)
_cell_angle_gamma                79.593(12)
_cell_formula_units_Z            2
_cell_length_a                   8.8015(14)
_cell_length_b                   11.2619(14)
_cell_length_c                   11.838(3)
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      51.8
_cell_measurement_theta_min      1.5
_cell_volume                     1000.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      102(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6379
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9940
_exptl_absorpt_correction_T_min  0.9905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0438P)^2^+0.3377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                3113
_reflns_number_total             3920
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5613.cif
_cod_data_source_block           I
_cod_original_cell_volume        999.9(3)
_cod_database_code               2237952
_cod_database_fobs_code          2237952