(<i>E</i>)-<i>tert</i>-Butyl 4-(<i>N</i>'-hydroxycarbamimidoyl)piperazine-1-carboxylate
Sreenivasa, S.; Manojkumar, K. E.; Suchetan, P. A.; Mohan, N. R.; Palakshamurthy, B. S.; Acta Crystallographica Section E 68 (2012) o3347–; doi:10.1107/S1600536812046223

data_2237088
_publ_section_title
;
 (<i>E</i>)-<i>tert</i>-Butyl
 4-(<i>N</i>'-hydroxycarbamimidoyl)piperazine-1-carboxylate
;
_journal_coeditor_code           ZJ2096
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3347
_journal_paper_doi               10.1107/S1600536812046223
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H20 N4 O3'
_chemical_formula_moiety         'C10 H20 N4 O3'
_chemical_formula_sum            'C10 H20 N4 O3'
_chemical_formula_weight         244.3
_chemical_melting_point          463
_chemical_name_systematic
;
(<i>E</i>)-<i>tert</i>-Butyl
4-(<i>N</i>'-hydroxycarbamimidoyl)piperazine-1-carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                109.451(7)
_cell_angle_beta                 99.540(7)
_cell_angle_gamma                96.474(7)
_cell_formula_units_Z            2
_cell_length_a                   8.1923(17)
_cell_length_b                   8.7859(16)
_cell_length_c                   9.714(2)
_cell_measurement_reflns_used    1632
_cell_measurement_temperature    300(2)
_cell_measurement_theta_min      25
_cell_volume                     639.5(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       multi-scan
_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  0.027
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6407
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.5
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0714P)^2^+0.0663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                1632
_reflns_number_total             2218
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zj2096.cif
_cod_data_source_block           I
_cod_database_code               2237088
_cod_database_fobs_code          2237088