The mechanochemical synthesis of environmentally benign fully biobased 4th generation benzoxazines and their polymers: mechanistic insights into the catalytic activity of latent catalysts
Duhan, Vaishaly; Yadav, Shivani; Len, Christophe; Lochab, Bimlesh; Green Chemistry 26 (2024) 483–497; doi:10.1039/D3GC03522K

data_7247851
_publ_section_title
;
 The mechanochemical synthesis of environmentally benign fully biobased
 4th generation benzoxazines and their polymers: mechanistic insights into
 the catalytic activity of latent catalysts
;
_journal_issue                   1
_journal_name_full               'Green Chemistry'
_journal_page_first              483
_journal_page_last               497
_journal_paper_doi               10.1039/D3GC03522K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C21 H21 N O5'
_chemical_formula_sum            'C21 H21 N O5'
_chemical_formula_weight         367.39
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-28 deposited with the CCDC.	2023-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                71.2010(10)
_cell_angle_beta                 83.031(2)
_cell_angle_gamma                81.265(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9467(3)
_cell_length_b                   9.2458(4)
_cell_length_c                   13.4593(5)
_cell_measurement_reflns_used    5444
_cell_measurement_temperature    313(2)
_cell_measurement_theta_max      30.311
_cell_measurement_theta_min      2.344
_cell_volume                     922.52(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      313(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_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       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23676
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.311
_diffrn_reflns_theta_min         2.344
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Pale
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       Block
_exptl_crystal_F_000             388
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.410
_exptl_transmission_factor_max   0.928
_exptl_transmission_factor_min   0.818
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.152(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         5444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1834
_refine_ls_R_factor_gt           0.0747
_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^)+(0.1250P)^2^+0.2288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2532
_reflns_number_total             5444
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3gc03522k2.cif
_cod_data_source_block           mo_BL_VD_CHEM_119BNZX_HT_0m_a
_cod_depositor_comments
'Adding full bibliography for 7247850--7247852.cif.'
_cod_database_code               7247851
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.962
_shelx_res_checksum              12748
_shelx_hkl_checksum              24185