Novel high reactive bifunctional five- and six-membered bicyclic dicarbonate – synthesis and characterisation
Tryznowski, M.; Świderska, A.; RSC Advances 8 (2018) 11749–; doi:10.1039/C8RA00669E

data_7230382
_publ_section_title
;
 Novel high reactive bifunctional five- and six-membered bicyclic
 dicarbonate -- synthesis and characterisation
;
_journal_issue                   21
_journal_name_full               'RSC Advances'
_journal_page_first              11749
_journal_paper_doi               10.1039/C8RA00669E
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C8 H10 O7'
_chemical_formula_weight         218.16
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2018-01-21 deposited with the CCDC.
2018-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.598(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5437(12)
_cell_length_b                   8.0245(9)
_cell_length_c                   10.8487(12)
_cell_measurement_reflns_used    8594
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      68.3049
_cell_measurement_theta_min      4.0830
_cell_volume                     916.08(18)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 V2013 (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_publication_material  'APEX2 V2013 (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10146
_diffrn_reflns_theta_full        67.46
_diffrn_reflns_theta_max         67.46
_diffrn_reflns_theta_min         6.87
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.199
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.182
_refine_ls_extinction_coef       0.0151(9)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         1641
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0331P)^2^+0.4109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                1603
_reflns_number_total             1641
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra00669e2.cif
_cod_data_source_block           I
_cod_database_code               7230382