Oxazolidine Transient Bases as Molecular Platforms for Testing Dynamic CO<sub>2</sub> Capture in Biochemical Systems.
Sheng, Lan; Chen, Qiaonan; Wang, Chunyu; Chen, Hongwei; Zhang, Ting; Qin, Tianyou; Li, Minjie; Zhang, Jinyan; Ma, Jing; Zhang, Sean Xiao-An; ACS omega 3 (2018) 2883–2894; doi:10.1021/acsomega.7b02028

data_4516195
_publ_section_title
;
 Oxazolidine Transient Bases as Molecular Platforms for Testing Dynamic
 CO<sub>2</sub> Capture in Biochemical Systems.
;
_journal_issue                   3
_journal_name_full               'ACS omega'
_journal_page_first              2883
_journal_page_last               2894
_journal_paper_doi               10.1021/acsomega.7b02028
_journal_volume                  3
_journal_year                    2018
_chemical_formula_sum            'C23 H28 N2 O3 S'
_chemical_formula_weight         412.53
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.075(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.398(3)
_cell_length_b                   7.4277(10)
_cell_length_c                   12.2111(14)
_cell_measurement_reflns_used    912
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      19.79
_cell_measurement_theta_min      2.61
_cell_volume                     2120.8(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13023
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         0.871
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       Block
_exptl_crystal_F_000             880
_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         0.280
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0744P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1646
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2108
_reflns_number_total             3724
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao7b02028_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4516195
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.968
_shelx_res_checksum              96156
_shelx_hkl_checksum              37233