(6<i>S</i>)-6-Isobutylpiperidine-2,4-dione and (4<i>R</i>,6<i>S</i>)/(4<i>S</i>,6<i>S</i>)-4-hydroxy-6-isobutylpiperidin-2-one
Didierjean, Claude; Marin, Julien; Wenger, Emmanuel; Briand, Jean-Paul; Aubry, Andre; Guichard, Gilles; Acta Crystallographica Section C 60 (2004) o204–o207; doi:10.1107/S0108270103024065

data_2013890
_publ_section_title
;(6<i>S</i>)-6-Isobutylpiperidine-2,4-dione and
 (4<i>R</i>,6<i>S</i>)/(4<i>S</i>,6<i>S</i>)-4-hydroxy-6-isobutylpiperidin-2-one
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o204
_journal_page_last               o207
_journal_paper_doi               10.1107/S0108270103024065
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C9 H17 N O2'
_chemical_formula_moiety         'C9 H17 N O2'
_chemical_formula_sum            'C9 H17 N O2'
_chemical_formula_weight         171.24
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.692(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9121(6)
_cell_length_b                   5.3871(3)
_cell_length_c                   14.8945(7)
_cell_measurement_reflns_used    2173
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      1.018
_cell_volume                     975.45(9)
_computing_cell_refinement       'COLLECT software (Nonius, 1998)'
_computing_data_collection       'COLLECT software (Nonius, 1998)'
_computing_data_reduction        'HKL Suite (Otwinoski & Minor, 1997)'
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997), WebLab ViewerPro 3.5 (MSI, 1999)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR_92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KAPPACCD'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18084
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2196
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0769P)^2^+0.0386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                1760
_reflns_number_total             2196
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sx1125.cif
_cod_data_source_block           III_IV
_cod_original_cell_volume        975.45(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2013890