Double helicity induction in chiral bis(triphenylacetamides)
Kwit, Marcin; Rychlewska, Urszula; Prusinowska, Natalia; Bendzińska-Berus, Wioletta; Warżajtis, Beata; Gajewy, Jadwiga; Szymkowiak, Joanna; Jelecki, Maciej; RSC Adv.  (2015) –; doi:10.1039/C5RA15554A

data_7222305
_publ_section_title
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 Double helicity induction in chiral bis(triphenylacetamides)
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA15554A
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C54 H44 N2 O2'
_chemical_formula_sum            'C54 H44 N2 O2'
_chemical_formula_weight         752.91
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-23 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.4280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.44370(10)
_cell_length_b                   15.7060(2)
_cell_length_c                   13.4756(2)
_cell_measurement_reflns_used    39004
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      76.2040
_cell_measurement_theta_min      2.8111
_cell_volume                     1995.16(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies (2013)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies (2013)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies (2013)
;
_computing_molecular_graphics
;
Mercury (Bruno, et al. 2002)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(1)
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0101
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40929
_diffrn_reflns_theta_full        66.58
_diffrn_reflns_theta_max         66.58
_diffrn_reflns_theta_min         4.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro (Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm, Agilent Technologies 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.115
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.09(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7046
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0487P)^2^+0.2151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                7002
_reflns_number_total             7046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra15554a2.cif
_cod_data_source_block           5a
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7222305