Construction of highly fluorescent N–O seven-membered heterocycles via thermo-oxidation of oxazolidines
Chen, Qiaonan; Liang, Xiao; Du, Jiahui; Wei, Zhonglin; Zhang, Yu-Mo; Zhang, Ting; Qin, Tianyou; Gao, Wenbin; Sheng, Lan; Zhang, Sean Xiao-An; Journal of Materials Chemistry C 7 (2019) 8045–; doi:10.1039/C9TC01199D

data_7237787
_publ_section_title
;
 Construction of highly fluorescent N--O seven-membered heterocycles via
 thermo-oxidation of oxazolidines
;
_journal_issue                   26
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8045
_journal_paper_doi               10.1039/C9TC01199D
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C21 H22 I N O2'
_chemical_formula_weight         447.29
_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_block_doi                 10.5517/ccdc.csd.cc1pfph9
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-14 deposited with the CCDC.	2019-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                111.6410(10)
_cell_angle_beta                 97.790(2)
_cell_angle_gamma                99.874(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4276(5)
_cell_length_b                   10.1879(5)
_cell_length_c                   11.1539(6)
_cell_measurement_reflns_used    2434
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.55
_cell_measurement_theta_min      2.22
_cell_volume                     957.65(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6501
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.541
_diffrn_reflns_theta_min         2.012
_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0386P)^2^+0.2341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3000
_reflns_number_total             3553
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc01199d2.cif
_cod_data_source_block           1_CCDC1
_cod_database_code               7237787
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.708
_shelx_estimated_absorpt_t_max   0.751
_shelx_res_checksum              68196