Crystal structure of 3-[4-(pyrimidin-2-yl)piperazin-1-ium-1-yl]butanoate
Yamuna, Thammarse S.; Jasinski, Jerry P.; Kaur, Manpreet; Anderson, Brian J.; Yathirajan, H.S.; Acta Crystallographica Section E 70 (2014) o1063–o1064; doi:10.1107/S1600536814018972

data_2239950
_publ_section_title
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 Crystal structure of 3-[4-(pyrimidin-2-yl)piperazin-1-ium-1-yl]butanoate
;
_journal_coeditor_code           BT6993
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1063
_journal_page_last               o1064
_journal_paper_doi               10.1107/S1600536814018972
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C12 H18 N4 O2'
_chemical_formula_moiety         'C12 H18 N4 O2'
_chemical_formula_sum            'C12 H18 N4 O2'
_chemical_formula_weight         250.30
_chemical_name_systematic
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3-[4-(Pyrimidin-2-yl)piperazin-1-ium-1-yl]butanoate
;
_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
_audit_creation_method
;
Olex2 1.2
(compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.884(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5157(6)
_cell_length_b                   7.8454(3)
_cell_length_c                   12.2147(5)
_cell_measurement_reflns_used    5404
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.3960
_cell_measurement_theta_min      3.7590
_cell_volume                     1239.37(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Agilent Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3995
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         71.159
_diffrn_reflns_theta_min         3.417
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       irregular
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0768P)^2^+0.6386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                3668
_reflns_number_total             3995
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6993sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1239.36(9)
_cod_database_code               2239950
_cod_database_fobs_code          2239950
_shelx_hkl_checksum              8273
_shelx_res_checksum              47931