Transforming a chemically labile [2+3] imine cage into a robust carbamate cage
Mastalerz, Michael; Hu, Xin-Yue; Zhang, Wen-Shan; Schröder, Rasmus R.; Wacker, Irene; Rominger, Frank -; Chem. Commun.  (2017) –; doi:10.1039/C7CC03677A

data_7120396
_publ_section_title
;
 Transforming a chemically labile [2+3] imine cage into a robust carbamate
 cage
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03677A
_journal_year                    2017
_chemical_formula_sum            'C88 H52 N6 O12'
_chemical_formula_weight         1385.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-05-03 deposited with the CCDC.
2017-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                83.365(13)
_cell_angle_beta                 68.721(13)
_cell_angle_gamma                72.264(12)
_cell_formula_units_Z            2
_cell_length_a                   15.638(3)
_cell_length_b                   16.513(3)
_cell_length_c                   18.346(3)
_cell_measurement_reflns_used    5568
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.20
_cell_measurement_theta_min      5.03
_cell_volume                     4204.6(14)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016)'
_computing_data_reduction        'X-Area Integrate 1.71.0.0 (STOE, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
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_diffrn_reflns_theta_max         44.477
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_diffrn_source                   'Genix3D Cu HF'
_exptl_absorpt_coefficient_mu    0.601
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_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
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_refine_ls_extinction_method     none
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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^)+(0.1383P)^2^+20.1594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             6581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc03677a2.cif
_cod_data_source_block           xh4_sq
_cod_original_cell_volume        4204.6(13)
_cod_database_code               7120396
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.921
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_exptl_absorpt_special_details   'X-Area LANA 1.70.0.0 (STOE, 2017)'
_shelx_res_checksum              14363
_shelx_fab_checksum              84147