Amicarbazone
Kaur, Manpreet; Butcher, Ray J.; Jasinski, Jerry P.; Yathirajan, H. S.; Siddaraju, B. P.; Acta Crystallographica Section E 69 (2013) o603–; doi:10.1107/S1600536813007782

data_2237659
_publ_section_title
;
 Amicarbazone
;
_journal_coeditor_code           LD2097
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o603
_journal_paper_doi               10.1107/S1600536813007782
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C10 H19 N5 O2'
_chemical_formula_moiety         'C10 H19 N5 O2'
_chemical_formula_sum            'C10 H19 N5 O2'
_chemical_formula_weight         241.30
_chemical_name_systematic
4-Amino-<i>N</i>-<i>tert</i>-butyl-5-oxo-3-(propan-2-yl)-1<i>H</i>-1,2,4-triazole-1-carboxamide
_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
_cell_angle_alpha                92.244(2)
_cell_angle_beta                 95.7020(19)
_cell_angle_gamma                93.379(2)
_cell_formula_units_Z            6
_cell_length_a                   11.0298(2)
_cell_length_b                   12.2135(4)
_cell_length_c                   14.8542(4)
_cell_measurement_reflns_used    11341
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.4248
_cell_measurement_theta_min      2.9903
_cell_volume                     1985.64(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent,  2012)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13380
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.61
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i> and <i>CrysAlis RED</i>; Agilent, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0642P)^2^+0.6558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                7592
_reflns_number_total             7959
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ld2097.cif
_cod_data_source_block           I
_cod_original_cell_volume        1985.65(9)
_cod_database_code               2237659
_cod_database_fobs_code          2237659