Oxa-spirocycles: synthesis, properties and applications
Fominova, Kateryna; Diachuk, Taras; Granat, Dmitry; Savchuk, Taras; Vilchynskyi, Vladyslav; Svitlychnyi, Oleksiy; Meliantsev, Vladyslav; Kovalchuk, Igor; Litskan, Eduard; Levterov, Vadym V.; Badlo, Valentyn R.; Vaskevych, Ruslan I.; Vaskevych, Alla I.; Bolbut, Andrii V.; Semeno, Volodymyr V.; Iminov, Rustam; Shvydenko, Kostiantyn; Kuznetsova, Anastasiia S.; Dmytriv, Yurii V.; Vysochyn, Daniil; Ripenko, Vasyl; Tolmachev, Andrei A.; Pavlova, Olexandra; Kuznietsova, Halyna; Pishel, Iryna; Borysko, Petro; Mykhailiuk, Pavel K.; Chemical Science  (2021) –; doi:10.1039/D1SC03615G

data_1564396
_publ_section_title
;
 Oxa-spirocycles: synthesis, properties and applications
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03615G
_journal_year                    2021
_chemical_formula_moiety         'C11 H19 I2 N O3'
_chemical_formula_sum            'C11 H19 I2 N O3'
_chemical_formula_weight         467.07
_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   mixed
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2020-11-24 deposited with the CCDC.	2021-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.683(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8354(10)
_cell_length_b                   5.8785(4)
_cell_length_c                   18.7559(12)
_cell_measurement_reflns_used    3543
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      2.20
_cell_volume                     1616.95(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10169
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.781
_diffrn_reflns_theta_min         2.197
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.888
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_description       needle
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0301P)^2^+1.0543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0878
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2443
_reflns_number_total             3085
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc03615g2.cif
_cod_data_source_block           xr341
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1564396
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.257
_shelx_estimated_absorpt_t_max   0.860
_shelx_res_checksum              3094
_shelx_hkl_checksum              36197