2,6-Bis[(<i>S</i>)-1-phenylethyl]-1<i>H</i>,5<i>H</i>-pyrrolo[3,4-<i>f</i>]isoindole-1,3,5,7(2<i>H</i>,6<i>H</i>)-tetrone
Abdel-Aziz, Alaa A.-M.; El-Azab, Adel S.; Alanazi, Amer M.; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) o907–; doi:10.1107/S1600536812007684

data_2233756
_publ_section_title
;
 2,6-Bis[(<i>S</i>)-1-phenylethyl]-1<i>H</i>,5<i>H</i>-pyrrolo[3,4-<i>f</i>]isoindole-1,3,5,7(2<i>H</i>,6<i>H</i>)-tetrone
;
_journal_coeditor_code           BT5823
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o907
_journal_paper_doi               10.1107/S1600536812007684
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C26 H20 N2 O4'
_chemical_formula_moiety         'C26 H20 N2 O4'
_chemical_formula_sum            'C26 H20 N2 O4'
_chemical_formula_weight         424.44
_chemical_name_systematic
;
2,6-Bis[(<i>S</i>)-1-phenylethyl]-1<i>H</i>,5<i>H</i>-
pyrrolo[3,4-<i>f</i>]isoindole-1,3,5,7(2<i>H</i>,6<i>H</i>)-tetrone
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 99.762(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.64010(10)
_cell_length_b                   16.1040(2)
_cell_length_c                   11.3759(2)
_cell_measurement_reflns_used    6911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.5400
_cell_measurement_theta_min      2.7416
_cell_volume                     1018.29(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7858
_diffrn_reflns_theta_full        76.74
_diffrn_reflns_theta_max         76.74
_diffrn_reflns_theta_min         3.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.65571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.250
_refine_ls_abs_structure_details 'Flack (1983), 1898 Friedel pairs'
_refine_ls_abs_structure_Flack   0.08(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4093
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0781P)^2^+0.0806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                4091
_reflns_number_total             4093
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5823.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2233756
_cod_database_fobs_code          2233756