Homochiral and heterochiral associations observed in crystals of ArSO2-(Aib)5-OMe
Hikawa, Hidemasa; Takahashi, Ayaka; Kikkawa, Shoko; Suzuki, Ayaka; Takahashi, Yoshiki; Sato, Naruka; Okayasu, Misaki; Azumaya, Isao; CrystEngComm  (2020) –; doi:10.1039/D0CE01267J

data_7241445
_publ_section_title
;
 Homochiral and heterochiral associations observed in crystals of
 ArSO2-(Aib)5-OMe
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01267J
_journal_year                    2020
_chemical_formula_moiety         'C27 H42 Br N5 O8 S'
_chemical_formula_sum            'C27 H42 Br N5 O8 S'
_chemical_formula_weight         676.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-10-15 deposited with the CCDC.	2020-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.069(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.8934(4)
_cell_length_b                   15.6619(3)
_cell_length_c                   16.0905(4)
_cell_measurement_reflns_used    19906
_cell_measurement_temperature    93
_cell_measurement_theta_max      29.37
_cell_measurement_theta_min      3.10
_cell_volume                     3328.58(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51463
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.922
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_T_max  0.679
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1416.00
_exptl_crystal_size_max          0.654
_exptl_crystal_size_mid          0.423
_exptl_crystal_size_min          0.286
_platon_squeeze_details
;
Partially occupied or Highly disordered solvent, which were probably water, 
located in two independent voids was unable to be modeled. Because the exact 
identity and amount of solvent were unknown, no solvent was included in the
atom list or molecular formula. Thus all calculated quantities that derive 
from the molecular formula (e.g., F(000), density, molecular weight, etc.) 
are known to be incorrect.  
;
_refine_diff_density_max         2.37
_refine_diff_density_min         -2.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7620
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0349P)^2^+7.2861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1213
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6168
_reflns_number_total             7620
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d0ce01267j2.cif
_cod_data_source_block           ata076_01_Me-THF
_cod_database_code               7241445
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              91031
_shelx_fab_checksum              24491