An exploration of O—H···O and C—H···π interactions in a long-chain-ester-substituted phenylphenol: methyl 10-[4-(4-hydroxyphenyl)phenoxy]decanoate
Geiger, David K.; Geiger, H. Cristina; Morell, Dominic L.; Acta Crystallographica Section E 74 (2018) 594–599; doi:10.1107/S2056989017016589

data_2242466
_publ_section_title
;
 An exploration of O---H&#x00B7;&#x00B7;&#x00B7;O and
 C---H&#x00B7;&#x00B7;&#x00B7;\p interactions in a
 long-chain-ester-substituted phenylphenol: methyl
 10-[4-(4-hydroxyphenyl)phenoxy]decanoate
;
_journal_coeditor_code           SU5401
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              594
_journal_page_last               599
_journal_paper_doi               10.1107/S2056989017016589
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C23 H30 O4'
_chemical_formula_moiety         'C23 H30 O4'
_chemical_formula_sum            'C23 H30 O4'
_chemical_formula_weight         370.47
_chemical_name_common
;
4-(9-Methyloxycarbonylnonyloxy)phenylphenol
;
_chemical_name_systematic
;
Methyl 10-[4-(4-hydroxyphenyl)phenoxy]decanoate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 91.226(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   42.287(9)
_cell_length_b                   7.2848(15)
_cell_length_c                   6.7006(13)
_cell_measurement_reflns_used    122
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      19.4131
_cell_measurement_theta_min      3.0994
_cell_volume                     2063.7(7)
_computing_cell_refinement
;
SAINT  (Bruker, 2013)
;
_computing_data_collection
;
APEX2  (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10387
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            'clear colorless'
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.115
_refine_diff_density_min         -0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3095
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0630P)^2^+0.2432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                2363
_reflns_number_total             3095
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5401sup1.cif
_cod_data_source_block           I
_cod_database_code               2242466
_cod_database_fobs_code          2242466
_shelx_hkl_checksum              18086
_shelx_res_checksum              48403