Displaced π–π stacking and hydrogen bonds in 3-bromo-<i>N</i>-(2-hydroxy-1,1-dimethylethyl)benzamide
Wu, Yao-Wen; Wang, Ru-Ji; Jiang, Yu-Yang; Fu, Hua; Zhao, Yu-Fen; Acta Crystallographica Section C 60 (2004) o178–o179; doi:10.1107/S0108270103025824

data_2013788
_publ_section_title
;
 Displaced \p--\p stacking and hydrogen bonds in
 3-bromo-<i>N</i>-(2-hydroxy-1,1-dimethylethyl)benzamide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o178
_journal_page_last               o179
_journal_paper_doi               10.1107/S0108270103025824
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C11 H14 Br N O2'
_chemical_formula_moiety         'C11 H14 Br N O2'
_chemical_formula_sum            'C11 H14 Br N O2'
_chemical_formula_weight         272.14
_chemical_name_systematic
;
2-bromo-N-(2-hydroxy-1,1-dimethylethyl)benzamide
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.123(11)
_cell_angle_beta                 77.785(12)
_cell_angle_gamma                79.825(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2713(10)
_cell_length_b                   8.5860(9)
_cell_length_c                   9.8424(14)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.8
_cell_measurement_theta_min      4.9
_cell_volume                     580.03(13)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2551
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.524
_exptl_absorpt_correction_T_max  0.350
_exptl_absorpt_correction_T_min  0.242
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.711
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          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^)+(0.001P)^2^+1.5P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                1748
_reflns_number_total             2034
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1280.cif
_cod_data_source_block           I
_cod_database_code               2013788
_cod_database_fobs_code          2013788