3,5-Di-<i>tert</i>-butyl-2-hydroxybenzoic acid
Mizuguchi, Jin; Acta Crystallographica Section E 59 (2003) o1530–o1531; doi:10.1107/S1600536803020713

data_2202810
_publ_section_title
;
 3,5-Di-<i>tert</i>-butyl-2-hydroxybenzoic acid
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1530
_journal_page_last               o1531
_journal_paper_doi               10.1107/S1600536803020713
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C15 H22 O3'
_chemical_formula_moiety         'C15 H22 O3'
_chemical_formula_sum            'C15 H22 O3'
_chemical_formula_weight         250.34
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.160(10)
_cell_angle_beta                 78.850(10)
_cell_angle_gamma                65.110(10)
_cell_formula_units_Z            4
_cell_length_a                   9.597(2)
_cell_length_b                   9.828(2)
_cell_length_c                   17.783(3)
_cell_measurement_reflns_used    1379
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      65.2
_cell_measurement_theta_min      6.9
_cell_volume                     1457.8(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 2001)
;
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS-86 (Sheldrick 1985)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9007
_diffrn_measured_fraction_theta_max 0.9007
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       '48 frames, delta omega = 15 deg'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13032
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABscor; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544.0
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4766
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.0497
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                3053
_reflns_number_total             4803
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6292.cif
_cod_data_source_block           I
_cod_original_cell_volume        1457.9(5)
_cod_original_sg_symbol_Hall     'P -1'
_cod_database_code               2202810