Characterization of aggregated morphologies derived from mono- and bis-arylbenzamides – potential alpha-helix mimetics
Kulikov, Oleg V.; Sevryugina, Yulia V.; Mehmood, Arshad; Saraogi, Ishu; New J. Chem. 41 (2017) 7417–7423; doi:10.1039/C6NJ03775E

data_7056388
_publ_section_title
;
 Characterization of aggregated morphologies derived from mono- and
 bis-arylbenzamides -- potential alpha-helix mimetics
;
_journal_issue                   15
_journal_name_full               'New J. Chem.'
_journal_page_first              7417
_journal_page_last               7423
_journal_paper_doi               10.1039/C6NJ03775E
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C17 H18 N2 O5 '
_chemical_formula_sum            'C17 H18 N2 O5'
_chemical_formula_weight         330.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2011-11-06 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.974(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   4.6091(5)
_cell_length_b                   14.1634(17)
_cell_length_c                   24.427(3)
_cell_measurement_reflns_used    8309
_cell_measurement_temperature    223.1
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      3.3
_cell_volume                     1579.2(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    SHELXS97
_diffrn_detector_area_resol_mean 6.85
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10377
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3557
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0620P)^2^+0.6763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                2267
_reflns_number_total             3557
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6nj03775e3.cif
_cod_data_source_block           '_HAMILTON_HX02'
_cod_original_formula_sum        'C17 H18 N2 O5 '
_cod_database_code               7056388