Thiazole‒Carbonyl Interactions: A Case Study Using Phenylalanine Thiazole Cyclic Tripeptides
Mali, Sachitanand M.; Schneider, Tobias F.; Bandyopadhyay, Anupam; Jadhav, Sandip V.; Werz, Daniel B.; Gopi, Hosahudya N.; Crystal Growth & Design 12 (2012) 5643–; doi:10.1021/cg301147s

data_4506947
_publ_section_title
;
 Thiazole--Carbonyl Interactions: A Case Study Using Phenylalanine
 Thiazole Cyclic Tripeptides
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5643
_journal_paper_doi               10.1021/cg301147s
_journal_volume                  12
_journal_year                    2012
_chemical_absolute_configuration syn
_chemical_compound_source        Synthesis
_chemical_formula_moiety         'C36 H30 N3 O3 S3, C1 H4 O'
_chemical_formula_sum            'C37 H34 N3 O4 S3'
_chemical_formula_weight         680.887
_chemical_name_common            'Cyclic Thizole Peptide'
_chemical_name_systematic        'Tricyclic Phenylalanine Thiazole Peptide'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.105(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4345(7)
_cell_length_b                   18.6369(15)
_cell_length_c                   11.8554(9)
_cell_measurement_reflns_used    2692
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.56
_cell_volume                     1760.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_pressure         101.325
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9744
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.56
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Graphatie Monochromator'
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             726
_exptl_crystal_recrystallization_method 'MeoH slow evaporation'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.870
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6169
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.870
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0540
_reflns_number_gt                5860
_reflns_number_total             6169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301147s_si_002.cif
_cod_data_source_block           hng_meoh
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4506947