<i>meso</i>-(1<i>S</i>*,21<i>R</i>*)-25-Methyl-8,11,14-trioxa-22,24,25-triazatetracyclo[19.3.1.0^2,7^.0^15,20^]pentacosa-2,4,6,15(20),16,18-hexaene-23-thione chloroform monosolvate
Hieu, Truong Hong; Anh, Le Tuan; Soldatenkov, Anatoly T.; Kurilkin, Vladimir V.; Khrustalev, Victor N.; Acta Crystallographica Section E 68 (2012) o2848–o2849; doi:10.1107/S1600536812037051

data_2236422
_publ_section_title
;
 <i>meso</i>-(1<i>S</i>*,21<i>R</i>*)-25-Methyl-8,11,14-trioxa-22,24,25-triazatetracyclo[19.3.1.0^2,7^.0^15,20^]pentacosa-2,4,6,15(20),16,18-hexaene-23-thione
 chloroform monosolvate
;
_journal_coeditor_code           LD2071
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2848
_journal_page_last               o2849
_journal_paper_doi               10.1107/S1600536812037051
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H23 N3 O3 S, C H Cl3'
_chemical_formula_moiety         'C20 H23 N3 O3 S, C H Cl3'
_chemical_formula_sum            'C21 H24 Cl3 N3 O3 S'
_chemical_formula_weight         504.84
_chemical_name_systematic
;
<i>meso</i>-(1<i>S</i>*,21<i>R</i>*)-25-Methyl-8,11,14-trioxa-22,24,25-
triazatetracyclo[19.3.1.0^2,7^.0^15,20^]pentacosa-2,4,6,15(20),16,18-
hexaene-23-thione chloroform monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.2220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.8370(5)
_cell_length_b                   13.9173(4)
_cell_length_c                   19.0561(6)
_cell_measurement_reflns_used    8820
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.34
_cell_measurement_theta_min      2.25
_cell_volume                     4669.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52534
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.378
_refine_diff_density_min         -1.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         11281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0795P)^2^+4P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                8711
_reflns_number_total             11281
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ld2071.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236422
_cod_database_fobs_code          2236422