5-Methylpyrazine-2-carboxamide
Rillema, D. Paul; Senaratne, Nilmini K.; Moore, Curtis; KomReddy, Venugopal; IUCrData 2 (2017) x171090–; doi:10.1107/S2414314617010902

data_1546739
_publ_section_title
;
 5-Methylpyrazine-2-carboxamide
;
_journal_coeditor_code           SU4158
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x171090
_journal_paper_doi               10.1107/S2414314617010902
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C6 H7 N3 O'
_chemical_formula_moiety         'C6 H7 N3 O'
_chemical_formula_sum            'C6 H7 N3 O'
_chemical_formula_weight         137.15
_chemical_name_systematic
;
5-Methylpyrazine-2-carboxamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.106(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.7592(9)
_cell_length_b                   6.7317(13)
_cell_length_c                   25.290(5)
_cell_measurement_reflns_used    1367
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.887
_cell_measurement_theta_min      3.132
_cell_volume                     639.0(2)
_computing_cell_refinement
;
SAINT  (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and Mercury (Macrae <i>et
al.</i>,  2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and PLATON (Spek,
2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa four-circle'
_diffrn_measurement_device_type  'Bruker X8 APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            7302
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.406
_diffrn_reflns_theta_min         3.132
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.2590
_exptl_absorpt_correction_T_min  0.2180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       Needle
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1182
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0525P)^2^+0.1949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                849
_reflns_number_total             1182
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4158sup1.cif
_cod_data_source_block           I
_cod_database_code               1546739
_cod_database_fobs_code          1546739
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.991
_shelx_hkl_checksum              62138
_shelx_res_checksum              75315