3-(5-<i>tert</i>-Butyl-2-hydroxybenzoyl)propanoic acid
Ross S. Forgan; Simon Parsons; Peter A. Tasker; Fraser J. White; Acta Crystallographica Section E 63 (2007) o3249–o3249; doi:10.1107/S1600536807026372

data_2214462
_publ_section_title
;
 3-(5-<i>tert</i>-Butyl-2-hydroxybenzoyl)propanoic acid
;
_journal_coeditor_code           YA2053
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3249
_journal_page_last               o3249
_journal_paper_doi               10.1107/S1600536807026372
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H18 O4'
_chemical_formula_moiety         'C14 H18 O4'
_chemical_formula_sum            'C14 H18 O4'
_chemical_formula_weight         250.28
_chemical_name_systematic
;
3-(5-<i>tert</i>-Butyl-2-hydroxybenzoyl)propanoic acid
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                76.917(2)
_cell_angle_beta                 85.205(2)
_cell_angle_gamma                83.318(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0938(2)
_cell_length_b                   8.5918(3)
_cell_length_c                   11.4966(3)
_cell_measurement_reflns_used    3804
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      2.4
_cell_measurement_theta_min      30.5
_cell_volume                     676.69(4)
_computing_cell_refinement       SAINT
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.034
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14490
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         30.6
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         3998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.074
_refine_ls_R_factor_gt           0.052
_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^)+(0.0764P)^2^+0.0859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.129
_refine_ls_wR_factor_ref         0.142
_reflns_number_gt                2956
_reflns_number_total             3998
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2053.cif
_cod_data_source_block           I
_cod_database_code               2214462
_cod_database_fobs_code          2214462