Ethynylene-linked multifunctional benzoxazines: the effect of the ethynylene group and packing on thermal behavior
Muraoka, Masanobu; Goto, Masahide; Minami, Masaki; Zhou, Dayang; Suzuki, Takeyuki; Yajima, Tatsuo; Hayashi, Jun'ichi; Sogawa, Hiromitsu; Sanda, Fumio; Polymer Chemistry 13 (2022) 5590–5596; doi:10.1039/D2PY00840H

data_1567548
_publ_section_title
;
 Ethynylene-linked multifunctional benzoxazines: the effect of the
 ethynylene group and packing on thermal behavior
;
_journal_issue                   39
_journal_name_full               'Polymer Chemistry'
_journal_page_first              5590
_journal_page_last               5596
_journal_paper_doi               10.1039/D2PY00840H
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C22 H17 N O'
_chemical_formula_sum            'C22 H17 N O'
_chemical_formula_weight         311.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2bpcv8
_audit_update_record
;
2022-04-09 deposited with the CCDC.	2022-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                98.672(7)
_cell_angle_beta                 96.018(7)
_cell_angle_gamma                90.007(6)
_cell_formula_units_Z            4
_cell_length_a                   7.4998(13)
_cell_length_b                   11.4895(17)
_cell_length_c                   18.504(3)
_cell_measurement_reflns_used    11580
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      1.79
_cell_volume                     1567.3(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14826
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.793
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656.00
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.78
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         7140
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0907
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0152P)^2^+6.3219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.2077
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4935
_reflns_number_total             7140
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d2py00840h5.cif
_cod_data_source_block           210421-2
_cod_depositor_comments          'Adding full bibliography for 1567548.cif.'
_cod_original_cell_volume        1567.4(4)
_cod_database_code               1567548
_shelx_res_checksum              93021