Crystal structure of (<i>E</i>)-hex-2-enoic acid
Peppel, Tim; Sonneck, Marcel; Spannenberg, Anke; Wohlrab, Sebastian; Acta Crystallographica Section E 71 (2015) o323–; doi:10.1107/S2056989015007380

data_2240652
_publ_section_title
;
 Crystal structure of (<i>E</i>)-hex-2-enoic acid
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o323
_journal_paper_doi               10.1107/S2056989015007380
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C6 H10 O2'
_chemical_formula_moiety         'C6 H10 O2'
_chemical_formula_sum            'C6 H10 O2'
_chemical_formula_weight         114.14
_chemical_name_systematic
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(<i>E</i>)-Hex-2-enoic acid
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                79.4770(10)
_cell_angle_beta                 80.6200(10)
_cell_angle_gamma                63.6540(10)
_cell_formula_units_Z            2
_cell_length_a                   6.8556(3)
_cell_length_b                   6.9894(3)
_cell_length_c                   7.4967(3)
_cell_measurement_reflns_used    3906
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      2.78
_cell_volume                     315.12(2)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0131
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5046
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.993
_diffrn_reflns_theta_min         2.776
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       prism
_exptl_crystal_F_000             124
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.412
_exptl_crystal_size_min          0.310
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0441P)^2^+0.0656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                1399
_reflns_number_total             1518
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7405sup1.cif
_cod_data_source_block           I
_cod_database_code               2240652
_cod_database_fobs_code          2240652
_shelx_hkl_checksum              37322
_shelx_res_checksum              84221
_shelxl_version_number           2.014