N-Activated 1,3-Benzoxazine Monomer as a Key Agent in Polybenzoxazine Synthesis
Trybuła, Danuta; Marszałek-Harych, Aleksandra; Gazińska, Małgorzata; Berski, Sławomir; Jędrzkiewicz, Dawid; Ejfler, Jolanta; Macromolecules  (2020) –; doi:10.1021/acs.macromol.0c02036

data_1559213
_publ_section_title
;
 N-Activated 1,3-Benzoxazine Monomer as a Key Agent in Polybenzoxazine
 Synthesis
;
_journal_name_full               Macromolecules
_journal_paper_doi               10.1021/acs.macromol.0c02036
_journal_year                    2020
_chemical_formula_moiety         '2(C23 H38 N O), 2(C6 H6), 2(Cl), H2 O'
_chemical_formula_sum            'C58 H90 Cl2 N2 O3'
_chemical_formula_weight         934.21
_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   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                97.16(3)
_cell_angle_beta                 95.32(3)
_cell_angle_gamma                99.12(3)
_cell_formula_units_Z            1
_cell_length_a                   5.923(2)
_cell_length_b                   14.601(5)
_cell_length_c                   15.874(6)
_cell_measurement_reflns_used    778
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.0080
_cell_measurement_theta_min      2.9580
_cell_volume                     1336.0(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3359
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1617
_diffrn_reflns_av_unetI/netI     0.2940
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9235
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.499
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.855
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       needle
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4714
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.2463
_refine_ls_R_factor_gt           0.0956
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0353P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.2373
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1682
_reflns_number_total             4714
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma0c02036_si_002.cif
_cod_data_source_block           Bx_Cy2
_cod_database_code               1559213
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.907
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              31570
_shelx_hkl_checksum              20394