Chirality Organization of Aniline Oligomers through Hydrogen Bonds of Amino Acid Moieties
Satoshi D. Ohmura; Toshiyuki Moriuchi; Toshikazu Hirao; Journal of Organic Chemistry 75 (2010) 7909–7912; doi:10.1021/jo100853b

data_4025788
_publ_section_title
;
 Chirality Organization of Aniline Oligomers through Hydrogen Bonds of
 Amino Acid Moieties
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7909
_journal_page_last               7912
_journal_paper_doi               10.1021/jo100853b
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C44 H46 Cl4 N4 O8 '
_chemical_formula_sum            'C44 H46 Cl4 N4 O8'
_chemical_formula_weight         900.68
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.5160(7)
_cell_angle_beta                 102.3520(7)
_cell_angle_gamma                101.8180(7)
_cell_formula_units_Z            1
_cell_length_a                   10.03528(18)
_cell_length_b                   10.64666(19)
_cell_length_c                   10.76910(19)
_cell_measurement_reflns_used    8735
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      4.3
_cell_volume                     1063.88(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10707
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    3.016
_exptl_absorpt_correction_T_max  0.547
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             470.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       0.0070(13)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3532
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1230P)^2^+0.3842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2205
_reflns_number_gt                2361
_reflns_number_total             3532
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo100853b_si_002.cif
_cod_data_source_block           '_081216DY002'
_cod_original_formula_sum        'C44 H46 Cl4 N4 O8 '
_cod_database_code               4025788