2-<i>O</i>-Monoalkyl isosorbide ethers with C8, C10, C12 and C14 chain lengths
Geburtig, Felix; Vill, Volkmar; Acta Crystallographica Section E 76 (2020) 924–928; doi:10.1107/S2056989020006647

data_2243414
_publ_section_title
;
 2-<i>O</i>-Monoalkyl isosorbide ethers with C8, C10, C12 and C14 chain
 lengths
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              924
_journal_page_last               928
_journal_paper_doi               10.1107/S2056989020006647
_journal_volume                  76
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_iupac          'C20 H38 O4'
_chemical_formula_moiety         'C20 H38 O4'
_chemical_formula_sum            'C20 H38 O4'
_chemical_formula_weight         342.50
_chemical_name_systematic
;
6-(Tetradecyloxy)hexahydrofuro[3,2-<i>b</i>]furan-3-ol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.914(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.040(6)
_cell_length_b                   5.438(5)
_cell_length_c                   25.56(2)
_cell_measurement_reflns_used    1866
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.73
_cell_measurement_theta_min      2.39
_cell_volume                     978.0(14)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
<i>BlS</i> (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            12041
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.054
_diffrn_reflns_theta_min         2.392
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_description       plate
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.235
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 980 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -1.2(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4278
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0562P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                2949
_reflns_number_total             4278
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq2253sup1.cif
_cod_data_source_block           iso-c14
_cod_original_cell_volume        978.2(14)
_cod_database_code               2243414
_cod_database_fobs_code          2243414
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.998
_shelx_hkl_checksum              31084
_shelx_res_checksum              76132