1-(2-Hydroxy-4,6-dimethylphenyl)ethanone
Armelao, Lidia; Depaoli, Giovanni; Dolmella, Alessandro; Acta Crystallographica Section C 56 (2000) e268–e268; doi:10.1107/S0108270100006612

data_2011047
_publ_section_title
;
 1-(2-Hydroxy-4,6-dimethylphenyl)ethanone
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e268
_journal_page_last               e268
_journal_paper_doi               10.1107/S0108270100006612
_journal_volume                  56
_journal_year                    2000
_chemical_formula_analytical     'C10 H12 O2'
_chemical_formula_moiety         'C10 H12 O2'
_chemical_formula_structural     'C10 H12 O2'
_chemical_formula_sum            'C10 H12 O2'
_chemical_formula_weight         164.20
_chemical_melting_point          328
_chemical_name_common            2-hydroxy-4,6-dimethylacetophenone
_chemical_name_systematic        2-hydroxy-4,6-dimethylphenylethanone
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                93.61(3)
_cell_angle_beta                 95.50(4)
_cell_angle_gamma                99.89(4)
_cell_formula_units_Z            4
_cell_length_a                   7.431(4)
_cell_length_b                   7.604(3)
_cell_length_c                   16.007(6)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.3
_cell_measurement_theta_min      8.1
_cell_volume                     884.0(7)
_computing_cell_refinement       'P3/P4-PC Diffractometer Control Program'
_computing_data_collection
'P3/P4-PC Diffractometer Control Program(Siemens, 1991)'
_computing_data_reduction        'P3/P4-PC Diffractometer Control Program'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .004
_diffrn_reflns_av_sigmaI/netI    .0665
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2932
_diffrn_reflns_theta_max         25.57
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             352
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .10
_refine_diff_density_max         .266
_refine_diff_density_min         -.210
_refine_ls_extinction_coef       .073(9)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_all   .913
_refine_ls_goodness_of_fit_obs   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .913
_refine_ls_restrained_S_obs      1.157
_refine_ls_R_factor_all          .110
_refine_ls_R_factor_obs          .049
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1115P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .147
_refine_ls_wR_factor_obs         .126
_reflns_number_observed          1334
_reflns_number_total             2917
_reflns_observed_criterion       >2\s(I)
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_cod_database_code               2011047