2-(Imidazol-1-yl)-4-methylphenol
Yoshinori Naruta; Yoshimitsu Tachi; Takefumi Chishiro; Yuichi Shimazaki; Fumito Tani; Acta Crystallographica Section E 57 (2001) o550–o552; doi:10.1107/S1600536801008492

data_2200328
_publ_section_title
;
 2-(Imidazol-1-yl)-4-methylphenol
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o550
_journal_page_last               o552
_journal_paper_doi               10.1107/S1600536801008492
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C10 H10 N2 O'
_chemical_formula_sum            'C10 H10 N2 O'
_chemical_formula_weight         174.20
_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                 97.199(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3521(7)
_cell_length_b                   10.4406(6)
_cell_length_c                   13.5230(10)
_cell_measurement_reflns_used    4184
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.5
_cell_volume                     889.77(13)
_computing_data_collection
'PROCESS-AUTO (Molecular Structure Corporation, 1996)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR88 (Burla et al., 1989)'
_diffrn_measured_fraction_theta_full .9974
_diffrn_measured_fraction_theta_max .9974
_diffrn_measurement_device       'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .029
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10607
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             368
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .10
_refine_diff_density_max         .38
_refine_diff_density_min         -.36
_refine_ls_extinction_coef       .16(2)
_refine_ls_extinction_method     'Zachariasen (1967) type 2, Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.604
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2704
_refine_ls_R_factor_gt           .0490
_refine_ls_shift/su_max          .0006
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^) + (0.06P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1569
_reflns_number_gt                2439
_reflns_number_total             2704
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6043.cif
_cod_data_source_block           I
_cod_original_cell_volume        889.80(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200328