Synthesis of 1,4-benzoxazine derivatives from α-aminocarbonyls under transition-metal-free conditions
Hao, Liqiang; Wu, Gaorong; Wang, Yangyang; Xu, Xiaobo; Ji, Yafei; New Journal of Chemistry 47 (2023) 9527–9531; doi:10.1039/D3NJ00957B

data_7062436
_publ_section_title
;
 Synthesis of 1,4-benzoxazine derivatives from \a-aminocarbonyls under
 transition-metal-free conditions
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9527
_journal_page_last               9531
_journal_paper_doi               10.1039/D3NJ00957B
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C24 H21 N O3'
_chemical_formula_weight         371.42
_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_update_record
;
2022-09-14 deposited with the CCDC.	2023-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                79.749(3)
_cell_angle_beta                 89.873(3)
_cell_angle_gamma                74.604(3)
_cell_formula_units_Z            2
_cell_length_a                   6.0236(4)
_cell_length_b                   9.6327(7)
_cell_length_c                   17.0316(12)
_cell_measurement_reflns_used    7364
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      68.2926
_cell_measurement_theta_min      4.8445
_cell_volume                     936.50(11)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       Bruker
_diffrn_measurement_device_type  D8
_diffrn_measurement_method       'phi and omi'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11105
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         68.33
_diffrn_reflns_theta_min         4.84
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.228
_refine_ls_extinction_coef       0.0274(19)
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0639
_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^)+(0.0275P)^2^+2.4185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2957
_reflns_number_total             3350
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj00957b2.cif
_cod_data_source_block           RS039_280_1
_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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7062436.cif.
;
_cod_database_code               7062436
_shelx_res_checksum              71362