3-Hydroxy-2-[4-(2-hydroxyethyl)piperazin-1-ylmethyl]-6-methylpyran-4-one
Ocak Ískeleli, Nazan; Işık, Şamil; Dilsiz Aytemir, Mutlu; Acta Crystallographica Section E 61 (2005) o1947–o1949; doi:10.1107/S1600536805016697

data_2205926
_publ_section_title
;
 3-Hydroxy-2-[4-(2-hydroxyethyl)piperazin-1-ylmethyl]-6-methylpyran-4-one
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1947
_journal_page_last               o1949
_journal_paper_doi               10.1107/S1600536805016697
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C13 H20 N2 O4'
_chemical_formula_moiety         'C13 H20 N2 O4'
_chemical_formula_sum            'C13 H20 N2 O4'
_chemical_formula_weight         268.31
_chemical_name_systematic
;
3-Hydroxy-2-[4-(2-hydroxyethyl)piperazin-1-ylmethyl]-6-methylpyran-4-one
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.373(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.256(2)
_cell_length_b                   5.8527(5)
_cell_length_c                   15.7510(19)
_cell_measurement_reflns_used    10945
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.28
_cell_measurement_theta_min      1.78
_cell_volume                     1400.2(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        X-RED32
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \f
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13472
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_correction_T_min  0.9545
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.343
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.783
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.783
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0394P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                1705
_reflns_number_total             3057
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6223.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2205926