Crystal structure of 2-amino-5-methyl-1,3,4-oxadiazole, (CH~3~)C~2~N~2~O (NH~2~)
Irrgang, T.; Friedrich, D.; Clemente, R.; Kutlescha, K.; Glatz, G.; Kempe, R.; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 151–152; doi:

data_8102108
_publ_section_title
;
Crystal structure of 2-amino-5-methyl-1,3,4-oxadiazole, (CH~3~)C~2~N~2~O
(NH~2~)
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              151
_journal_page_last               152
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     (CH3)C2N2O(NH2)
_chemical_formula_sum            'C3 H5 N3 O'
_chemical_formula_weight         99.08
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.0020(9)
_cell_length_b                   6.3570(11)
_cell_length_c                   12.288(2)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    191(2)
_cell_volume                     468.85(13)
_computing_data_collection       X-AREA-STOE
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      191(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5707
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.022(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0980P)^2^+0.4371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.1931
_reflns_number_gt                447
_reflns_number_total             487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1988.cff
_cod_data_source_block           k414o
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               8102108
_cell_measurement_2theta_min     3.31
_cell_measurement_2theta_max     52.04