Redetermination of 3-methylbenzoic acid
Moreno-Fuquen, Rodolfo; De Almeida Santos, Regina; Kennedy, Alan R.; Acta Crystallographica Section E 67 (2011) o569–o570; doi:10.1107/S1600536811003849

data_2229512
_publ_section_title
;
 Redetermination of 3-methylbenzoic acid
;
_journal_coeditor_code           SJ5096
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o569
_journal_page_last               o570
_journal_paper_doi               10.1107/S1600536811003849
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C8 H8 O2'
_chemical_formula_moiety         'C8 H8 O2'
_chemical_formula_sum            'C8 H8 O2'
_chemical_formula_weight         136.14
_chemical_melting_point          383.0(10)
_chemical_name_systematic
;
3-methylbenzoic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 92.836(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.3693(9)
_cell_length_b                   8.1844(7)
_cell_length_c                   16.4715(17)
_cell_measurement_reflns_used    2724
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.97
_cell_measurement_theta_min      2.48
_cell_volume                     1396.2(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.78
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_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
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_exptl_crystal_size_mid          0.18
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_refine_ls_R_factor_all          0.105
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0487P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.104
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_reflns_threshold_expression     I>2\s(I)
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_cod_database_fobs_code          2229512