2,4-Dichloro-6-(piperidin-1-ylmethyl)phenol
Kubono, Koji; Oshima, Syunichi; Hirayama, Naoki; Yokoi, Kunihiko; Acta Crystallographica Section E 61 (2005) o3706–o3708; doi:10.1107/S1600536805032290

data_2207250
_publ_section_title
;
 2,4-Dichloro-6-(piperidin-1-ylmethyl)phenol
;
_journal_coeditor_code           HG6252
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3706
_journal_page_last               o3708
_journal_paper_doi               10.1107/S1600536805032290
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C12 H15 Cl2 N O'
_chemical_formula_moiety         'C12 H15 Cl2 N O'
_chemical_formula_sum            'C12 H15 Cl2 N O'
_chemical_formula_weight         260.15
_chemical_name_systematic
;
2,4-Dichloro-6-(piperidin-1-ylmethyl)phenol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.89(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.571(4)
_cell_length_b                   11.794(4)
_cell_length_c                   11.345(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      17.1
_cell_measurement_theta_min      15.5
_cell_volume                     1273.9(9)
_computing_cell_refinement       WinAFC
_computing_data_collection       'WinAFC (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
CrystalStructure
;
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3619
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        2.41
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             544.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2776
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0034Fo^2^ + 1\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                2773
_reflns_number_total             2937
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            hg6252.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207250
_cod_database_fobs_code          2207250