(3<i>Z</i>,3'<i>Z</i>)-3,3'-(3,5-Dimethylfuran-2,4-diyl)bis(4-hydroxypent-3-en-2-one)
Al-Said, Mansour S.; Ghorab, Mostafa M.; Chantrapromma, Suchada; Fun, Hoong-Kun; Acta Crystallographica Section E 68 (2012) o847–o848; doi:10.1107/S1600536812007696

data_2233903
_publ_section_title
;
 (3<i>Z</i>,3'<i>Z</i>)-3,3'-(3,5-Dimethylfuran-2,4-diyl)bis(4-hydroxypent-3-en-2-one)
;
_journal_coeditor_code           IS5075
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o847
_journal_page_last               o848
_journal_paper_doi               10.1107/S1600536812007696
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H20 O5'
_chemical_formula_moiety         'C16 H20 O5'
_chemical_formula_sum            'C16 H20 O5'
_chemical_formula_weight         292.32
_chemical_name_systematic
(3<i>Z</i>,3'<i>Z</i>)-3,3'-(3,5-Dimethylfuran-2,4-diyl)bis(4-hydroxypent-3-en-2-one)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.384(2)
_cell_angle_beta                 76.390(2)
_cell_angle_gamma                87.8140(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2645(2)
_cell_length_b                   8.5771(2)
_cell_length_c                   13.0931(5)
_cell_measurement_reflns_used    2597
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      64.99
_cell_measurement_theta_min      5.16
_cell_volume                     792.17(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6643
_diffrn_reflns_theta_full        64.99
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_theta_min         5.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  0.8675
_exptl_absorpt_correction_T_min  0.6646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1040P)^2^+0.1600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                2344
_reflns_number_total             2597
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5075.cif
_cod_data_source_block           I
_cod_database_code               2233903
_cod_database_fobs_code          2233903