Sustainable hydrophobic thermosetting resins and polycarbonates from turpentine
Harvey, Benjamin G.; Guenthner, Andrew J.; Koontz, Thomas A.; Storch, Perrin J.; Reams, Josiah T.; Groshens, Thomas J.; Green Chem. 18 (2016) 2416–; doi:10.1039/C5GC02893K

data_7223441
_publ_section_title
;
 Sustainable hydrophobic thermosetting resins and polycarbonates from
 turpentine
;
_journal_issue                   8
_journal_name_full               'Green Chem.'
_journal_page_first              2416
_journal_paper_doi               10.1039/C5GC02893K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C23 H26 N2 O2'
_chemical_formula_weight         362.46
_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
;
2015-09-11 deposited with the CCDC.
2015-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.2500(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0471(6)
_cell_length_b                   17.5709(11)
_cell_length_c                   12.9430(8)
_cell_measurement_reflns_used    1461
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      32.4683
_cell_measurement_theta_min      2.3373
_cell_volume                     1942.5(2)
_computing_cell_refinement       'APEX2 v2013.6-2 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2015.5.1.2'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35839
_diffrn_reflns_theta_full        32.67
_diffrn_reflns_theta_max         32.67
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.7137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.177
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         7077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0728P)^2^+0.4945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                5584
_reflns_number_total             7077
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5gc02893k2.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 7223441.cif.'
_cod_database_code               7223441
_shelx_res_checksum              55319
_shelx_hkl_checksum              94528