Synthesis of the novel trimeric benzamides—potential inhibitors of protein–protein interactions
Kulikov, Oleg V.; Hamilton, Andrew D.; RSC Advances 2 (2012) 2454–; doi:10.1039/c2ra01153k

data_7238585
_publ_section_title
;
 Synthesis of the novel trimeric benzamides---potential inhibitors of
 protein--protein interactions
;
_journal_issue                   6
_journal_name_full               'RSC Advances'
_journal_page_first              2454
_journal_paper_doi               10.1039/c2ra01153k
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'O5 N2 C27 H38'
_chemical_formula_sum            'C27 H38 N2 O5'
_chemical_formula_weight         470.61
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 111.349(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   26.2228(5)
_cell_length_b                   7.12522(13)
_cell_length_c                   29.983(2)
_cell_measurement_reflns_used    10907
_cell_measurement_temperature    93
_cell_measurement_theta_max      65.86
_cell_measurement_theta_min      6.78
_cell_volume                     5217.7(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 11.111
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            13411
_diffrn_reflns_theta_full        65.86
_diffrn_reflns_theta_max         65.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2032.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4366
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0695P)^2^+2.6874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                3916
_reflns_number_total             4756
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2ra01153k.txt
_cod_data_source_block           ok08
_cod_original_formula_sum        'O5 N2 C27 H38'
_cod_database_code               7238585