Synthesis of 9-Substituted Triptycene Building Blocks for Solid-Phase Diversification and Nucleic Acid Junction Targeting.
Yoon, Ina; Suh, Sung-Eun; Barros, Stephanie A.; Chenoweth, David M.; Organic letters 18 (2016) 1096–; doi:10.1021/acs.orglett.6b00169

data_1542698
_publ_section_title
;
 Synthesis of 9-Substituted Triptycene Building Blocks for Solid-Phase
 Diversification and Nucleic Acid Junction Targeting.
;
_journal_issue                   5
_journal_name_full               'Organic letters'
_journal_page_first              1096
_journal_paper_doi               10.1021/acs.orglett.6b00169
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C22 H13 N3 O8, 3/2(C H Cl3)'
_chemical_formula_sum            'C23.5 H14.5 Cl4.5 N3 O8'
_chemical_formula_weight         626.40
_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_date             2015-10-09
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                92.059(2)
_cell_angle_beta                 90.249(2)
_cell_angle_gamma                95.534(2)
_cell_formula_units_Z            4
_cell_length_a                   9.6450(4)
_cell_length_b                   11.5310(5)
_cell_length_c                   23.1800(9)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.61
_cell_volume                     2564.25(18)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            81802
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.382
_diffrn_reflns_theta_min         1.775
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5551
_exptl_absorpt_correction_type   multi-scan
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_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         9384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0644
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_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^)+(0.0906P)^2^+3.1191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                8155
_reflns_number_total             9384
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b00169_si_001.cif
_cod_data_source_block           9844
_cod_depositor_comments
;

2019-01-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C22 H13 N3 O8), 3(C H Cl3)'
_cod_original_formula_sum        'C47 H29 Cl9 N6 O16'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1252.81
_cod_database_code               1542698