Molecular-level insights into the self-assembly driven enantioselective recognition process.
Gambhir, Diksha; Mondal, Bhaskar; Koner, Rik Rani; Chemical communications (Cambridge, England) 57 (2021) 2535–2538; doi:10.1039/d0cc06612e

data_7127686
_publ_section_title
;
 Molecular-level insights into the self-assembly driven enantioselective
 recognition process.
;
_journal_issue                   20
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2535
_journal_page_last               2538
_journal_paper_doi               10.1039/d0cc06612e
_journal_volume                  57
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C8 H7 O3, C20 H25 N4 O2'
_chemical_formula_sum            'C28 H32 N4 O5'
_chemical_formula_weight         504.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-11-30
_audit_creation_method
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_audit_update_record
;
2020-11-30 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.903(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8104(5)
_cell_length_b                   5.7783(3)
_cell_length_c                   21.3807(10)
_cell_measurement_reflns_used    2088
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.9520
_cell_measurement_theta_min      4.1370
_cell_volume                     1334.82(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -51.00  52.00   1.00    1.00    --   25.69 -57.00-180.00  103
  2  \w     57.00 116.00   1.00    1.00    --   25.69 178.00  30.00   59
  3  \w     82.00 119.00   1.00    1.00    --   25.69 178.00-180.00   37
  4  \w     32.00 104.00   1.00    2.00    --   66.85  63.00-180.00   72
  5  \w      4.00 109.00   1.00    2.00    --   66.85 -50.00-120.00  105
  6  \w    105.00 150.00   1.00    2.00    --   66.85 111.00 -30.00   45
  7  \w     43.00 112.00   1.00    2.00    --   66.85-111.00  30.00   69
  8  \w     12.00  84.00   1.00    2.00    --   66.85-111.00 -90.00   72
  9  \w    141.00 175.00   1.00    7.00    --  108.00  54.00 -30.00   34
 10  \w    104.00 177.00   1.00    7.00    --  108.00 104.00-150.00   73
 11  \w    142.00 175.00   1.00    7.00    --  108.00  65.00  30.00   33
 12  \w     95.00 128.00   1.00    7.00    --  108.00  54.00 -30.00   33
 13  \w    109.00 169.00   1.00    7.00    --  108.00 138.00 -30.00   60
 14  \w    109.00 176.00   1.00    7.00    --  108.00  43.00  90.00   67
 15  \w     42.00  99.00   1.00    7.00    --  108.00-104.00  60.00   57
 16  \w     55.00  80.00   1.00    7.00    --  108.00-104.00 150.00   25
 17  \w     24.00  52.00   1.00    7.00    --  108.00-104.00 150.00   28
 18  \w     64.00  91.00   1.00    7.00    --  108.00  43.00  90.00   27
 19  \w    101.00 157.00   1.00    7.00    --  108.00 104.00 150.00   56
 20  \w     95.00 135.00   1.00    7.00    --  108.00  65.00  30.00   40
 21  \w    108.00 175.00   1.00    7.00    --  108.00 104.00 -60.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0282486000
_diffrn_orient_matrix_UB_12      -0.0182897000
_diffrn_orient_matrix_UB_13      -0.0700233000
_diffrn_orient_matrix_UB_21      -0.0528035000
_diffrn_orient_matrix_UB_22      -0.2476644000
_diffrn_orient_matrix_UB_23      -0.0016239000
_diffrn_orient_matrix_UB_31      -0.1293091000
_diffrn_orient_matrix_UB_32      0.0971036000
_diffrn_orient_matrix_UB_33      -0.0172115000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4483
_diffrn_reflns_theta_full        66.86
_diffrn_reflns_theta_max         66.86
_diffrn_reflns_theta_min         7.94
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.393
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.115
_refine_diff_density_min         -0.127
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         2860
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                2576
_reflns_number_total             2860
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc06612e2.cif
_cod_data_source_block           fa_sma_rt_cu
_cod_depositor_comments
'Adding full bibliography for 7127685--7127687.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7127686
_chemical_oxdiff_formula         'C56 H64 N8 O10'
_reflns_odcompleteness_completeness 98.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 N4(H4A,H4B), C7(H7A,H7B), C3(H3A,H3B), C2(H2C,H2D), C11(H11A,H11B), C4(H4C,H4D)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), N3(H3), C20(H20), C19(H19), C28(H28), C16(H16), C27(H27), C13(H13),
 C26(H26), C24(H24), C14(H14), C15(H15), C25(H25)
2.d X=CH2 refined with riding coordinates:
 N2(H2A,H2B), N1(H1A,H1B)
2.e Idealised tetrahedral OH refined as rotating group:
 O5(H5A)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.325
_oxdiff_exptl_absorpt_empirical_full_min 0.635