(1<i>R</i>,2<i>S</i>,4<i>r</i>)-1,2,4-Triphenylcyclopentane-1,2-diol and (1<i>R</i>,2<i>S</i>,4<i>r</i>)-4-(2-methoxyphenyl)-1,2-diphenylcyclopentane-1,2-diol: application as initiators for ring-opening polymerization of ε-caprolactone
Komarov, Pavel D.; Minyaev, Mikhail E.; Churakov, Andrei V.; Roitershtein, Dmitrii M.; Nifant'ev, Ilya E.; Acta Crystallographica Section E 75 (2019) 1035–1040; doi:10.1107/S2056989019008673

data_2242987
_publ_section_title
;
 (1<i>R</i>,2<i>S</i>,4<i>r</i>)-1,2,4-Triphenylcyclopentane-1,2-diol and
 (1<i>R</i>,2<i>S</i>,4<i>r</i>)-4-(2-methoxyphenyl)-1,2-diphenylcyclopentane-1,2-diol:
 application as initiators for ring-opening polymerization of
 \e-caprolactone
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1035
_journal_page_last               1040
_journal_paper_doi               10.1107/S2056989019008673
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C23 H22 O2'
_chemical_formula_moiety         'C23 H22 O2'
_chemical_formula_sum            'C23 H22 O2'
_chemical_formula_weight         330.40
_chemical_name_common
;
1,2,4-Triphenylcyclopentane-1,2-diol
;
_chemical_name_systematic
;
(1<i>R</i>,2<i>S</i>,4<i>r</i>)-1,2,4-Triphenylcyclopentane-1,2-diol
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.9915(6)
_cell_length_b                   9.3183(3)
_cell_length_c                   22.0129(7)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.385
_cell_measurement_theta_min      3.029
_cell_volume                     3485.3(2)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), publCIF (Westrip, 2010), and
Mercury (Macrae <i>et al.</i>,2006)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         2.205
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0649P)^2^+1.4502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                4025
_reflns_number_total             4625
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fy2139sup1.cif
_cod_data_source_block           I
_cod_database_code               2242987
_cod_database_fobs_code          2242987
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.984
_shelx_hkl_checksum              6154
_shelx_res_checksum              53129