Visible-light driven synthesis of polycyclic benzo[d][1,3]oxazocine from 2-aminochalcone.
Gao, Yu-Qi; Hou, Yi; Zhu, Liming; Chen, Junhan; Li, Ruoxin; Zhang, Sheng-Yong; He, Yu-Peng; Xie, Weiqing; Chemical communications (Cambridge, England) 56 (2020) 6739–6742; doi:10.1039/d0cc02416c

data_7126531
_publ_section_title
;
 Visible-light driven synthesis of polycyclic benzo[d][1,3]oxazocine from
 2-aminochalcone.
;
_journal_issue                   49
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6739
_journal_page_last               6742
_journal_paper_doi               10.1039/d0cc02416c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C31 H23 N O3'
_chemical_formula_sum            'C31 H23 N O3'
_chemical_formula_weight         457.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-30 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.8310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9496(3)
_cell_length_b                   9.5237(2)
_cell_length_c                   17.4300(4)
_cell_measurement_reflns_used    7420
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.31
_cell_measurement_theta_min      3.34
_cell_volume                     2303.64(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25350
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.627
_diffrn_reflns_theta_min         3.337
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0015(2)
_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   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0711P)^2^+0.2703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1590
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2994
_reflns_number_total             4535
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc02416c2.cif
_cod_data_source_block           658
_cod_depositor_comments
'Adding full bibliography for 7126531--7126532.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7126531
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              3468
_shelx_hkl_checksum              16889