Trezimides and Tennimides: New Imide-Based Macrocycles
Pavle Mocilac; John F. Gallagher; Journal of Organic Chemistry 78 (2013) 2355–2361; doi:10.1021/jo302448h

data_4028017
_publ_contact_author_address
;
School of Chemical Sciences,
Dublin City University, Dublin 9, Ireland
;
_publ_contact_author_email       john.gallagher@dcu.ie
_publ_contact_author_fax         '353 1 7005503'
_publ_contact_author_name
;
Dr. John F. Gallagher
;
_publ_contact_author_phone       '353 1 7005114'
_publ_section_title
;
 Trezimides and Tennimides: New Imide-Based Macrocycles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2355
_journal_page_last               2361
_journal_paper_doi               10.1021/jo302448h
_journal_volume                  78
_journal_year                    2013
_chemical_formula_moiety         'C39 H24 N6 O6, 2 (C2 H6 O S)'
_chemical_formula_sum            'C43 H36 N6 O8 S2'
_chemical_formula_weight         828.90
_chemical_name_common            (IO)3:2DMSO
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_cell_angle_beta                 92.935(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5381(1)
_cell_length_b                   11.7299(1)
_cell_length_c                   28.1349(3)
_cell_measurement_reflns_used    12318
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      63.03
_cell_measurement_theta_min      3.14
_cell_volume                     4132.39(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
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'SHELXL97 (Sheldrick, 2008) and SORTX (McArdle, 1995)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Sapphire3, Gemini Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0154
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_exptl_crystal_colour            colourless
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_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0019(2)
_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   1.053
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     48
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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^)+(0.0951P)^2^+1.5065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1625
_reflns_number_gt                6159
_reflns_number_total             6681
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jo302448h_si_002_2.cif
_cod_data_source_block           11-105-[(IO)3:2DMSO]
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4028017