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_4025789
_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         'C36 H34 N4 O4 '
_chemical_formula_sum            'C36 H34 N4 O4'
_chemical_formula_weight         586.69
_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                62.5560(10)
_cell_angle_beta                 71.5440(12)
_cell_angle_gamma                68.9410(11)
_cell_formula_units_Z            1
_cell_length_a                   8.03011(17)
_cell_length_b                   10.2142(2)
_cell_length_c                   11.2028(2)
_cell_measurement_reflns_used    11048
_cell_measurement_temperature    277.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      4.5
_cell_volume                     748.24(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 5.00
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.059
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13742
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.633
_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    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             310.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       0.0163(13)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     269
_refine_ls_number_reflns         2700
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0530P)^2^+0.0944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                2211
_reflns_number_total             2700
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo100853b_si_003.cif
_cod_data_source_block           '_081111DY001'
_cod_original_cell_volume        748.25(3)
_cod_original_formula_sum        'C36 H34 N4 O4 '
_cod_database_code               4025789