Selective derivatisation of resorcarenes. Part 5. Acylation of tetrabenzoxazine derivatives
Schmidt, Christian; Paulus, Erich F.; Böhmer, Volker; Vogt, Walter; New Journal of Chemistry 24 (2000) 123–; doi:10.1039/a907622k

data_7051240
_publ_section_title
;
 Selective derivatisation of resorcarenes. Part 5. Acylation of
 tetrabenzoxazine derivatives
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              123
_journal_paper_doi               10.1039/a907622k
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C85.5 H126.5 Cl N4.5 O12'
_chemical_formula_weight         1444.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           130
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.03610(10)
_cell_length_b                   22.03610(10)
_cell_length_c                   17.0005(2)
_cell_measurement_temperature    293(2)
_cell_volume                     8255.27(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode (focus: 0.5 x 5mm)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39520
_diffrn_reflns_theta_full        23.38
_diffrn_reflns_theta_max         23.38
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.107
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3136
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0787
_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^)+(0.1198P)^2^+6.6821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2349
_reflns_number_gt                2379
_reflns_number_total             3017
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            a907622k.txt
_cod_data_source_block           sh577
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      P4/ncc
_cod_original_formula_sum        'C85.50 H126.50 Cl N4.50 O12'
_cod_database_code               7051240