Synthesis and Thermal Behaviour of Thiophene-Based Oxazine-Ring Substituted Benzoxazine Monomers & Polymers
Mukherjee, Sourav; Lochab, Bimlesh; Chemical Communications  (2022) –; doi:10.1039/D2CC00043A

data_7129669
_publ_section_title
;
 Synthesis and Thermal Behaviour of Thiophene-Based Oxazine-Ring
 Substituted Benzoxazine Monomers &amp; Polymers
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00043A
_journal_year                    2022
_chemical_formula_moiety         'C25 H21 N O S'
_chemical_formula_sum            'C25 H21 N O S'
_chemical_formula_weight         383.49
_chemical_name_common            PH-ta-[2,4]-Ph
_chemical_name_systematic
2,4-diphenyl-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-benzo[e][1,3]oxazine
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-30 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.760(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.598(6)
_cell_length_b                   9.723(6)
_cell_length_c                   18.055(11)
_cell_measurement_reflns_used    8559
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      24.48
_cell_measurement_theta_min      2.65
_cell_volume                     2007(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      289(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.980
_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  0.0482
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31861
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.665
_diffrn_reflns_theta_min         2.289
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.6508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       Block
_exptl_crystal_F_000             988
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 2% ethylacetate in hexane'
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0815P)^2^+0.5219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2893
_reflns_number_total             4145
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc00043a2.cif
_cod_data_source_block           mo_Di_sub_bzx_ta_3_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7129669
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              5192