Crystal structure of a tripeptide biphenyl hybrid C~50~H~56~N~6~O~10~·0.5H~2~O
Le, Thuy Quynh; Nguyen, Xuan Tu; Nguyen, Hung Huy; Mac, Dinh Hung; Bui, Thai Thanh Thu; Acta Crystallographica Section E 76 (2020) 257–260; doi:10.1107/S2056989020000584

data_2243259
_publ_section_title
;
 Crystal structure of a tripeptide biphenyl hybrid
 C~50~H~56~N~6~O~10~&#x00B7;0.5H~2~O
;
_journal_coeditor_code           VM2226
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              257
_journal_page_last               260
_journal_paper_doi               10.1107/S2056989020000584
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C50 H56 N6 O10, 0.5H2 O'
_chemical_formula_moiety         'C50 H56 N6 O10, 0.5(H2 O)'
_chemical_formula_sum            'C50 H57 N6 O10.5'
_chemical_formula_weight         910.01
_chemical_name_systematic
;Dimethyl
2,2'-[((2<i>S</i>,2'<i>S</i>)-2,2'-{[(2<i>S</i>,2'<i>S</i>)-1,1'-([1,1'-biphenyl]-2,2'-dicarbonyl)bis(pyrrolidine-1,2-diyl-2-carbonyl)]bis(azanediyl)}bis(3-phenylpropanoyl))bis(azanediyl)](2<i>S</i>,2'<i>S</i>)-dipropionate hemihydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9955(5)
_cell_length_b                   15.8364(7)
_cell_length_c                   31.1356(14)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.486
_cell_measurement_theta_min      3.108
_cell_volume                     4928.5(4)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Bourhis et al., 2015)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            43863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.764
_diffrn_reflns_theta_min         2.886
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       prism
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.168
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 3422 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         10447
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0688P)^2^+1.5860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                8909
_reflns_number_total             10447
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2226sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C50 H57 N6 O10.50'
_cod_database_code               2243259
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.987
_shelx_hkl_checksum              36814
_shelx_res_checksum              70968
_cod_database_fobs_code 2243259