Methyl 4-(piperidin-1-ylcarbonyl)benzoate
Ávila, R. M. D.; Landre, I. M. R.; Souza, T. E.; Veloso, M. P.; Doriguetto, A. C; Acta Crystallographica Section E 66 (2010) o1630–; doi:10.1107/S1600536810021720

data_2226758
_publ_section_title
;
 Methyl 4-(piperidin-1-ylcarbonyl)benzoate
;
_journal_coeditor_code           ZS2043
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1630
_journal_paper_doi               10.1107/S1600536810021720
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H17 N O3'
_chemical_formula_moiety         'C14 H17 N O3'
_chemical_formula_sum            'C14 H17 N O3'
_chemical_formula_weight         247.29
_chemical_name_systematic
;
Methyl 4-(piperidin-1-ylcarbonyl)benzoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                69.684(5)
_cell_angle_beta                 82.535(5)
_cell_angle_gamma                77.502(5)
_cell_formula_units_Z            2
_cell_length_a                   5.879(5)
_cell_length_b                   9.693(5)
_cell_length_c                   12.190(5)
_cell_measurement_reflns_used    2414
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.3552
_cell_measurement_theta_min      3.3205
_cell_volume                     634.9(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)'
_computing_publication_material  '<i>WinGX</i> (Farrugia, 1999)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR92</i> (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Atlas Gemini Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4958
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.42
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0676P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                2036
_reflns_number_total             2958
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2043.cif
_cod_data_source_block           I
_cod_database_code               2226758
_cod_database_fobs_code          2226758