Hydrogen bonds and C—H···O interactions in <i>N</i>-(2-hydroxy-1,1-dimethylethyl)benzamide at 150K
Gerkin, Roger E.; Acta Crystallographica Section C 56 (2000) 1218–1219; doi:10.1107/S0108270100007629

data_2011418
_publ_section_title
;
 Hydrogen bonds and C---H&#x00B7;&#x00B7;&#x00B7;O interactions in
 <i>N</i>-(2-hydroxy-1,1-dimethylethyl)benzamide at 150K
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1218
_journal_page_last               1219
_journal_paper_doi               10.1107/S0108270100007629
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C11 H15 N1 O2'
_chemical_formula_sum            'C11 H15 N O2'
_chemical_formula_weight         193.24
_chemical_name_common
;
N-(2-hydroxy-1,1-dimethylethyl)benzamide
;
_chemical_name_systematic
;
N-(2-hydroxy-1,1-dimethylethyl)benzamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.2995(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4286(2)
_cell_length_b                   9.1195(2)
_cell_length_c                   11.3748(2)
_cell_measurement_reflns_used    22319
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.93
_cell_volume                     1000.88(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'TEXSAN and PLATON (Spek, 1990)'
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1992-1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .032
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22319
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    .088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'cut column'
_exptl_crystal_F_000             416
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .27
_exptl_crystal_size_min          .27
_refine_diff_density_max         .23
_refine_diff_density_min         -.22
_refine_ls_goodness_of_fit_ref   1.97
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2293
_refine_ls_R_factor_gt           .038
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w = 1/[\s^2^~cs~ + (0.032I)^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .098
_reflns_number_gt                1936
_reflns_number_total             2293
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1281.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C11 H15 N1 O2'
_cod_database_code               2011418
_cod_database_fobs_code          2011418