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_7056390
_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
'{(C H3)8 C9 H4 O)[ (C O N H)2 (C6 H3 O C H (C H3)2)2 C O2 C H3]2}2 (C2 H5 O H)2 H2 O'
_chemical_formula_sum            'C69 H85 N4 O14.5'
_chemical_formula_weight         1202.40
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-11-04 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                80.339(4)
_cell_angle_beta                 83.426(4)
_cell_angle_gamma                72.997(4)
_cell_formula_units_Z            4
_cell_length_a                   10.0873(13)
_cell_length_b                   16.344(2)
_cell_length_c                   41.016(5)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.71
_cell_measurement_theta_min      2.95
_cell_volume                     6359.5(14)
_computing_cell_refinement       'Apex2 (Bruker AXS Inc., 2013)'
_computing_data_collection       'Apex2 (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'SHELXP (Sheldrick, 2008)'
_computing_publication_material  'SHELXCIF-2013/2 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.692
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker PHOTON 100 CMOS'
_diffrn_measurement_method       '0.5 deg wide \w exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.692
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            182510
_diffrn_reflns_point_group_measured_fraction_full 0.692
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         21.912
_diffrn_reflns_theta_min         2.834
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2014/4 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             2572
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_min          0.218
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1622
_refine_ls_number_reflns         15277
_refine_ls_number_restraints     1562
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.1055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0899P)^2^+54.4645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2567
_refine_ls_wR_factor_ref         0.2745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12911
_reflns_number_total             15277
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj03775e3.cif
_cod_data_source_block           added_by_encifer
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        6359.4(15)
_cod_original_formula_sum        'C69 H85 N4 O14.50'
_cod_database_code               7056390
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.981
_shelxl_version_number           2014/6
_shelx_res_checksum              67805