The crystal structure of (S, R p )-4–benzhydrylideneamino-12-(4-tert-butyl oxazolin-2-yl)[2.2]paracyclophane, C36H36N2O
Chen, Zhen; Sun, Yanwen; Chen, Chao; Xu, Nuo; Wang, Xiaozhong; Li, Sijun; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 791–793; doi:10.1515/ncrs-2023-0212

data_8107563
_publ_section_title
;
 The crystal structure of (S, R p
 )-4--benzhydrylideneamino-12-(4-tert-butyl
 oxazolin-2-yl)[2.2]paracyclophane, C36H36N2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              791
_journal_page_last               793
_journal_paper_doi               10.1515/ncrs-2023-0212
_journal_volume                  238
_journal_year                    2023
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C36 H36 N2 O'
_chemical_formula_sum            'C36 H36 N2 O'
_chemical_formula_weight         512.67
_chemical_name_systematic
;
4-benzhydrylideneamino-12-(4- tert-butyl oxazolin-2-yl)[2.2]paracyclophane
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.849(2)
_cell_length_b                   14.373(3)
_cell_length_c                   17.183(3)
_cell_measurement_reflns_used    4716
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      60.59
_cell_measurement_theta_min      4.01
_cell_volume                     2926.4(9)
_computing_cell_refinement       'Bruker [1]'
_computing_data_reduction        'Bruker [1]'
_computing_molecular_graphics    'DIAMOND [5]'
_computing_publication_material  'ShelXL [4]'
_computing_structure_refinement  'ShelXL [4]'
_computing_structure_solution    'OLEX2 [2], ShelXS [3]'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13540
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        63.853
_diffrn_reflns_theta_max         63.853
_diffrn_reflns_theta_min         4.010
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.122
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 1028 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.6(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         4716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0476P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                3141
_reflns_number_total             4716
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0212_suppl.cif
_cod_data_source_block           a
_cod_original_cell_volume        2926.4(10)
_cod_database_code               8107563
_shelx_estimated_absorpt_t_max   0.924
_shelx_estimated_absorpt_t_min   0.901
_shelx_res_checksum              86689
_shelx_hkl_checksum              37560