1-(4-Nitrophenyl)-4-piperidinol
Tomlin, D. W.; Bunning, T. J.; Price, G. E.; Fratini, A. V.; Adams, W. W.; Acta Crystallographica Section C 52 (1996) 1000–1002; doi:10.1107/S0108270195014545

data_2004738
_publ_section_title
;
 1-(4-Nitrophenyl)-4-piperidinol
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1000
_journal_page_last               1002
_journal_paper_doi               10.1107/S0108270195014545
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C11 H14 N2 O3'
_chemical_formula_structural     'C11 H14 N2 O3'
_chemical_formula_sum            'C11 H14 N2 O3'
_chemical_formula_weight         222.24
_chemical_name_systematic        1-(4-nitrophenyl)-4-piperidinol
_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                 96.19(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.863(2)
_cell_length_b                   10.8040(10)
_cell_length_c                   20.139(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      12
_cell_measurement_theta_min      5
_cell_volume                     1051.9(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'Xtal3.2 DIFDAT ADDREF SORTRF (Hall, Flack & Stewart, 1992)'
_computing_molecular_graphics    'Xtal3.2 ORTEP'
_computing_publication_material  'Xtal3.2 BONDLA CIFIO'
_computing_structure_refinement  'Xtal3.2 CRYLSQ REGWT'
_computing_structure_solution    'Xtal3.2 GENTAN'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.076
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3782
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'bright yellow'
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      1.398
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'hexagonal needle'
_exptl_crystal_F_000             471.91
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.376
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     201
_refine_ls_number_reflns         1094
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.023
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Weighting scheme: calc'
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          1094
_reflns_number_total             1843
_reflns_observed_criterion       refl_observed_if_I>3\s(I)
_cod_data_source_file            ha1146.cif
_cod_data_source_block           ha1146
_cod_original_cell_volume        1051.8(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004738