Exploring Gem-Dimethyl Effect in the Formation of Imine-Based Macrocycles and Cages
Madhu, Suresh; Rashmi, E.; Gonnade, Rajesh G.; Sanjayan, G. J.; New J. Chem. 41 (2017) 8721–8724; doi:10.1039/C7NJ02069D

data_7056451
_publ_section_title
;
 Exploring Gem-Dimethyl Effect in the Formation of Imine-Based Macrocycles
 and Cages
;
_journal_issue                   17
_journal_name_full               'New J. Chem.'
_journal_page_first              8721
_journal_page_last               8724
_journal_paper_doi               10.1039/C7NJ02069D
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C40 H44 N4'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-26 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.3860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   6.0141(2)
_cell_length_c                   30.3167(8)
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_cell_measurement_temperature    150(2)
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_cell_volume                     1599.20(8)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -40
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.0562
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.8375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1214
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3732
_reflns_number_total             4114
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              8574