(4<i>E</i>)-1-Phenyl-4-[(piperidin-1-yl)methylidene]pyrazolidine-3,5-dione
Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Ahmed, Eman A.; Mohamed, Alaa F.; Albayati, Mustafa R.; IUCrData 1 (2016) x161028–; doi:10.1107/S2414314616010282

data_1543576
_publ_section_title
;
 (4<i>E</i>)-1-Phenyl-4-[(piperidin-1-yl)methylidene]pyrazolidine-3,5-dione
;
_journal_coeditor_code           HB4060
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x161028
_journal_paper_doi               10.1107/S2414314616010282
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C15 H17 N3 O2'
_chemical_formula_moiety         'C15 H17 N3 O2'
_chemical_formula_sum            'C15 H17 N3 O2'
_chemical_formula_weight         271.32
_chemical_name_systematic
;
(4<i>E</i>)-1-Phenyl-4-[(piperidin-1-yl)methylidene]pyrazolidine-3,5-dione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.762(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3184(2)
_cell_length_b                   15.4673(6)
_cell_length_c                   13.2528(5)
_cell_measurement_reflns_used    6240
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.1833
_cell_measurement_theta_min      4.4234
_cell_volume                     1280.06(8)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Bruker, 2016)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16143
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.454
_diffrn_reflns_theta_min         4.423
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Sheldrick, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.207
_refine_ls_extinction_coef       0.0047(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.3794P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                1946
_reflns_number_total             2493
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4060sup1.cif
_cod_data_source_block           I
_cod_database_code               1543576
_cod_database_fobs_code          1543576
_shelx_estimated_absorpt_t_min   0.913
_shelx_estimated_absorpt_t_max   0.970
_shelx_hkl_checksum              36569
_shelx_res_checksum              64564