Crystal structure of (<i>E</i>)-dodec-2-enoic acid
Sonneck, Marcel; Peppel, Tim; Spannenberg, Anke; Wohlrab, Sebastian; Acta Crystallographica Section E 71 (2015) o528–o529; doi:10.1107/S2056989015011937

data_2240890
_publ_section_title
;
 Crystal structure of (<i>E</i>)-dodec-2-enoic acid
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o528
_journal_page_last               o529
_journal_paper_doi               10.1107/S2056989015011937
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C12 H22 O2'
_chemical_formula_moiety         'C12 H22 O2'
_chemical_formula_sum            'C12 H22 O2'
_chemical_formula_weight         198.29
_chemical_name_systematic
;
(<i>E</i>)-dodec-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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                91.547(2)
_cell_angle_beta                 91.788(2)
_cell_angle_gamma                102.3158(19)
_cell_formula_units_Z            2
_cell_length_a                   4.6475(2)
_cell_length_b                   5.4169(2)
_cell_length_c                   24.7041(10)
_cell_measurement_reflns_used    6666
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.89
_cell_measurement_theta_min      3.58
_cell_volume                     606.96(4)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
SHELXL2014/7 (Sheldrick, 2015)
;
_computing_publication_material
;
SHELXL2014/7 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014/7 (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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         microfocus
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12048
_diffrn_reflns_theta_full        65.966
_diffrn_reflns_theta_max         65.966
_diffrn_reflns_theta_min         3.582
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_description       plate
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.295
_exptl_crystal_size_min          0.116
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0529P)^2^+0.2820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                1964
_reflns_number_total             2117
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7452sup1.cif
_cod_data_source_block           I
_cod_database_code               2240890
_cod_database_fobs_code          2240890
_shelx_hkl_checksum              79084
_shelx_res_checksum              46147