Crystal structure of butane-1,4-diyl bis(furan-2-carboxylate)
Hoshide, Mitsutoshi; Masu, Hyuma; Sasanuma, Yuji; Acta Crystallographica Section E 75 (2019) 872–874; doi:10.1107/S2056989019007175

data_2242959
_publ_section_title
;
 Crystal structure of butane-1,4-diyl bis(furan-2-carboxylate)
;
_journal_coeditor_code           IS5514
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              872
_journal_page_last               874
_journal_paper_doi               10.1107/S2056989019007175
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         'C14 H14 O6'
_chemical_formula_sum            'C14 H14 O6'
_chemical_formula_weight         278.25
_chemical_name_common            'Buthylene glycol difuranoate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 123.6698(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1298(17)
_cell_length_b                   7.8773(8)
_cell_length_c                   13.5247(14)
_cell_measurement_reflns_used    1288
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.2990
_cell_measurement_theta_min      2.9983
_cell_volume                     1430.2(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>XSHEL</i> (Bruker, 2013)
;
_computing_publication_material
;
<i>PLATON</i> (Spek, 2009) and <i>XCIF</i> (Bruker, 2013)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.998
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0485P)^2^+0.4241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                1254
_reflns_number_total             1625
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5514sup1.cif
_cod_data_source_block           I
_cod_database_code               2242959
_cod_database_fobs_code          2242959
_shelx_hkl_checksum              72882
_shelx_res_checksum              51665