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_7127687
_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                 91.933(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8308(8)
_cell_length_b                   5.7790(4)
_cell_length_c                   21.3692(13)
_cell_measurement_reflns_used    1317
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.6580
_cell_measurement_theta_min      4.0700
_cell_volume                     1336.76(16)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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    -42.00  60.00   1.00    1.00    --   25.57 -57.00  30.00  102
  2  \w    -27.00  64.00   1.00    1.00    --   25.57 -57.00 120.00   91
  3  \w    -13.00 111.00   1.00   10.00    --   66.78 -45.00  60.00  124
  4  \w    104.00 144.00   1.00   10.00    --   66.78 121.00  53.00   40
  5  \w      5.00  98.00   1.00   10.00    --   66.78 -61.00 -60.00   93
  6  \w     68.00 127.00   1.00   10.00    --   66.78  61.00-150.00   59
  7  \w     93.00 137.00   1.00   35.00    --  108.00 -21.00 -60.00   44
  8  \w     53.00  90.00   1.00   35.00    --  108.00-104.00 -30.00   37
  9  \w     52.00  87.00   1.00   35.00    --  108.00 -54.00 -90.00   35
 10  \w     52.00 177.00   1.00   35.00    --  108.00  32.00-180.00  125
 11  \w     28.00 111.00   1.00   35.00    --  108.00-104.00  30.00   83
 12  \w     38.00  64.00   1.00   35.00    --  108.00 -21.00 -60.00   26
 13  \w    130.00 172.00   1.00   35.00    --  108.00  54.00 120.00   42
 14  \w     27.00 112.00   1.00   35.00    --  108.00 -32.00-150.00   85
 15  \w     68.00  96.00   1.00   35.00    --  108.00  54.00 120.00   28
 16  \w    105.00 147.00   1.00   35.00    --  108.00 -54.00 -90.00   42
 17  \w    119.00 157.00   1.00   35.00    --  108.00 104.00  30.00   38
;
_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      0.0297642000
_diffrn_orient_matrix_UB_12      -0.0405001000
_diffrn_orient_matrix_UB_13      0.0701586000
_diffrn_orient_matrix_UB_21      -0.1349472000
_diffrn_orient_matrix_UB_22      0.0568509000
_diffrn_orient_matrix_UB_23      0.0149157000
_diffrn_orient_matrix_UB_31      -0.0344205000
_diffrn_orient_matrix_UB_32      -0.2570477000
_diffrn_orient_matrix_UB_33      -0.0077643000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4185
_diffrn_reflns_theta_full        66.83
_diffrn_reflns_theta_max         66.83
_diffrn_reflns_theta_min         6.22
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.839
_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    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.141
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         2815
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0393P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                2442
_reflns_number_total             2815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc06612e2.cif
_cod_data_source_block           fda_rma_rt_cu
_cod_depositor_comments
'Adding full bibliography for 7127685--7127687.cif.'
_cod_original_cell_volume        1336.77(16)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7127687
_chemical_oxdiff_formula         'C56 H68 N8 O12'
_reflns_odcompleteness_completeness 98.22
_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), C4(H4C,H4D), C3(H3A,H3B), C11(H11A,H11B), C2(H2C,H2D)
2.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C9(H9), C24(H24), C19(H19), C20(H20), C28(H28), C26(H26), C27(H27),
 C13(H13), C15(H15), C25(H25), C16(H16), C14(H14)
2.d X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B)
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 1.361
_oxdiff_exptl_absorpt_empirical_full_min 0.807