Redetermination of <i>trans</i>-β-hydromuconic acid
Hachuła, Barbara; Jabłońska, Magdalena; Nowak, Maria; Kusz, Joachim; Acta Crystallographica Section C 64 (2008) o459–o462; doi:10.1107/S010827010802221X

data_2016736
_publ_section_title
;
 Redetermination of <i>trans</i>-\b-hydromuconic acid
;
_journal_coeditor_code           SK3251
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o459
_journal_page_last               o462
_journal_paper_doi               10.1107/S010827010802221X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C6 H8 O4'
_chemical_formula_moiety         'C6 H8 O4'
_chemical_formula_sum            'C6 H8 O4'
_chemical_formula_weight         144.12
_chemical_melting_point_gt       468
_chemical_melting_point_lt       469
_chemical_name_common            '<i>trans-\b</i>-hydromuconic acid'
_chemical_name_systematic
;
<i>trans</i>-hex-3-enedioic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.781(2)
_cell_length_b                   4.6650(10)
_cell_length_c                   9.516(2)
_cell_measurement_reflns_used    1001
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.7442
_cell_measurement_theta_min      2.2991
_cell_volume                     332.02(14)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
;
<i>ORTEP-3</i> (Farrugia, 1997) and <i>Mercury</i> (Macrae <i>et
al.</i>, 2006)
;
_computing_publication_material  '<i>publCIF</i> (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0328
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
'Oxford Diffraction KM-4 diffractometer with a Sapphire3 CCD detector'
_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  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1971
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             152
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0781P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                441
_reflns_number_total             582
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3251.cif
_cod_data_source_block           I
_cod_original_cell_volume        332.01(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016736
_cod_database_fobs_code          2016736