Diversity of N-triphenylacetyl-L-tyrosine solvates with halogenated solvents.
Czapik, Agnieszka; Kwit, Marcin; Acta crystallographica. Section C, Structural chemistry 77 (2021) 745–756; doi:10.1107/S2053229621011098

data_2312351
_publ_section_title
;
 Diversity of N-triphenylacetyl-L-tyrosine solvates with halogenated
 solvents.
;
_journal_coeditor_code           EF3022
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              745
_journal_page_last               756
_journal_paper_doi               10.1107/S2053229621011098
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C29 H25 N O4, 1.5C H Cl3'
_chemical_formula_moiety         'C29 H25 N O4, 1.5(C H Cl3)'
_chemical_formula_sum            'C30.5 H26.5 Cl4.5 N O4'
_chemical_formula_weight         630.55
_chemical_name_systematic
;
<i>N</i>-Triphenylacetyl-<i>L</i>-tyrosine chloroform sesquisolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.4958(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.00099(16)
_cell_length_b                   9.33129(13)
_cell_length_c                   31.8959(5)
_cell_measurement_reflns_used    7060
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      75.4910
_cell_measurement_theta_min      2.7480
_cell_volume                     2976.48(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.5384
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
'Rigaku SuperNova Single Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            20990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.250
_diffrn_reflns_theta_min         4.421
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.331
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       needle
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.840
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0672P)^2^+2.6801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                4806
_reflns_number_total             6149
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ef3022sup1.cif
_cod_data_source_block           V
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C30.50 H26.50 Cl4.50 N O4'
_cod_database_code               2312351
_shelx_estimated_absorpt_t_min   0.312
_shelx_estimated_absorpt_t_max   0.918
_shelx_hkl_checksum              73368
_shelx_res_checksum              69381
_cod_database_fobs_code 2312351