The desoxazoline asidiacyclamide analogue <i>cyclo</i>(Gly‒Thr‒D-Val‒Thz‒Ile‒Thr‒D-Val‒Thz) acetonitrile monosolvate
Asano, Akiko; Doi, Mitsunobu; Acta Crystallographica Section E 68 (2012) o54–o55; doi:10.1107/S1600536811051543

data_2233209
_publ_section_title
;
 The desoxazoline asidiacyclamide analogue
 <i>cyclo</i>(Gly--Thr--D-Val--Thz--Ile--Thr--D-Val--Thz) acetonitrile
 monosolvate
;
_journal_coeditor_code           IS5015
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o54
_journal_page_last               o55
_journal_paper_doi               10.1107/S1600536811051543
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C32 H48 N8 O8 S2, C2 H3 N'
_chemical_formula_moiety         'C32 H48 N8 O8 S2, C2 H3 N'
_chemical_formula_sum            'C34 H51 N9 O8 S2'
_chemical_formula_weight         777.96
_chemical_name_systematic
;
4-(butan-2-yl)-7,20-bis(1-hydroxyethyl)-10,23-bis(propan-2-yl)-12,25-dithia-
3,6,9,16,19,22,27,28-octaazatricyclo[22.2.1.1^11,14^]octacosa-
1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone acetonitrile monosolvate
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.2019(9)
_cell_length_b                   10.4667(5)
_cell_length_c                   11.0695(6)
_cell_measurement_reflns_used    8940
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      2.24
_cell_volume                     2108.89(18)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'MacScience, M18XCE rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24275
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0.23
_diffrn_standards_interval_count 24275
_diffrn_standards_interval_time  900
_diffrn_standards_number         199
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.923
_refine_diff_density_min         -1.423
_refine_ls_abs_structure_details 'Flack (1983), 2016 Friedel pairs'
_refine_ls_abs_structure_Flack   0.11(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1468P)^2^+0.6849P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2101
_refine_ls_wR_factor_ref         0.2130
_reflns_number_gt                4359
_reflns_number_total             4669
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5015.cif
_cod_data_source_block           I
_cod_database_code               2233209
_cod_database_fobs_code          2233209