4-{[4-(Hydroxymethyl)piperidin-1-yl]methyl}phenol
Simões, M. C. R.; Landre, I. M. R.; Moreira, M. S.; Viegas, Jr, C.; Doriguetto, A. C.; Acta Crystallographica Section E 68 (2012) o2275–o2276; doi:10.1107/S1600536812028838

data_2235727
_publ_section_title
;
 4-{[4-(Hydroxymethyl)piperidin-1-yl]methyl}phenol
;
_journal_coeditor_code           ZS2215
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2275
_journal_page_last               o2276
_journal_paper_doi               10.1107/S1600536812028838
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H19 N1 O2'
_chemical_formula_moiety         'C13 H19 N1 O2'
_chemical_formula_sum            'C13 H19 N O2'
_chemical_formula_weight         221.29
_chemical_melting_point          329
_chemical_name_systematic
;
4-{[4-(Hydroxymethyl)piperidin-1-yl]methyl}phenol
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000
_cell_angle_beta                 94.663(4)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   6.0428(2)
_cell_length_b                   17.2269(7)
_cell_length_c                   11.3010(4)
_cell_measurement_reflns_used    3165
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.4096
_cell_measurement_theta_min      2.9712
_cell_volume                     1172.53(7)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_reduction
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 1997) and <i>Mercury</i> (Macrae
<i>et al.</i>, 2006)
;
_computing_publication_material  '<i>WinGX</i> (Farrugia, 1999)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR2004</i> (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Atlas Gemini Ultra CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5289
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.47
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.6349
_exptl_crystal_size_mid          0.1466
_exptl_crystal_size_min          0.0652
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1474
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                1326
_reflns_number_total             1474
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2215.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C13 H19 N1 O2'
_cod_database_code               2235727
_cod_database_fobs_code          2235727