Crystal structure of (1<i>RS</i>,21<i>SR</i>,22<i>RS</i>,24<i>SR</i>)-28-oxo-24-propyl-8,11,14-trioxa-24,27-diazapentacyclo[19.5.1.1^22,26^.0^2,7^.0^15,20^]octacosa-2,4,6,15(20),16,18-hexaene acetic acid monosolvate
Hieu, Truong Hong; Anh, Le Tuan; Soldatenkov, Anatoly T.; Tuyen, Nguyen Van; Khrustalev, Victor N.; Acta Crystallographica Section E 72 (2016) 829–832; doi:10.1107/S2056989016007556

data_2241694
_publ_section_title
;
 Crystal structure of
 (1<i>RS</i>,21<i>SR</i>,22<i>RS</i>,24<i>SR</i>)-28-oxo-24-propyl-8,11,14-trioxa-24,27-diazapentacyclo[19.5.1.1^22,26^.0^2,7^.0^15,20^]octacosa-2,4,6,15(20),16,18-hexaene
 acetic acid monosolvate
;
_journal_coeditor_code           CV5505
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              829
_journal_page_last               832
_journal_paper_doi               10.1107/S2056989016007556
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C26 H32 N2 O4, C2 H4 O2'
_chemical_formula_moiety         'C26 H32 N2 O4, C2 H4 O2'
_chemical_formula_sum            'C28 H36 N2 O6'
_chemical_formula_weight         496.59
_chemical_name_systematic
'(1<i>RS</i>,21<i>SR</i>,22<i>RS</i>,24<i>SR</i>)-28-Oxo-24-propyl-8,11,14-trioxa-24,27-diazapentacyclo[19.5.1.1^22,26^.0^2,7^.0^15,20^]octacosa-2,4,6,15(20),16,18-hexaene acetic acid monosolvate'
_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   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                83.780(2)
_cell_angle_beta                 79.998(2)
_cell_angle_gamma                67.335(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4610(8)
_cell_length_b                   11.6730(10)
_cell_length_c                   12.9862(11)
_cell_measurement_reflns_used    3303
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.06
_cell_measurement_theta_min      2.36
_cell_volume                     1301.95(19)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2001)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2005)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2001)
;
_computing_molecular_graphics
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17314
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.581
_diffrn_reflns_theta_min         1.594
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Sheldrick, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       prism
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         7954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.4449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                5223
_reflns_number_total             7954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cv5505sup1.cif
_cod_data_source_block           I
_cod_database_code               2241694
_cod_database_fobs_code          2241694
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.982
_shelx_hkl_checksum              69689
_shelx_res_checksum              18202
_shelxl_version_number           2014/6