Crystal structures of <i>N</i>-(pyridin-2-ylmethyl)pyrazine-2-carboxamide (monoclinic polymorph) and <i>N</i>-(pyridin-4-ylmethyl)pyrazine-2-carboxamide
Cati, Dilovan S.; Stoeckli-Evans, Helen; Acta Crystallographica Section E 70 (2014) 18–22; doi:10.1107/S1600536814009519

data_2239748
_publ_section_title
;
 Crystal structures of <i>N</i>-(pyridin-2-ylmethyl)pyrazine-2-carboxamide
 (monoclinic polymorph) and
 <i>N</i>-(pyridin-4-ylmethyl)pyrazine-2-carboxamide
;
_journal_coeditor_code           HB0007
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              18
_journal_page_last               22
_journal_paper_doi               10.1107/S1600536814009519
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C11 H10 N4 O'
_chemical_formula_moiety         'C11 H10 N4 O'
_chemical_formula_sum            'C11 H10 N4 O'
_chemical_formula_weight         214.23
_chemical_name_systematic
;
<i>N</i>-(Pyridin-4-ylmethyl)pyrazine-2-carboxamide
;
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 104.356(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8564(14)
_cell_length_b                   11.1841(11)
_cell_length_c                   6.9122(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.60
_cell_measurement_theta_min      10.35
_cell_volume                     1037.7(2)
_computing_cell_refinement       'STADI4 (Stoe & Cie, 1997)'
_computing_data_collection       'STADI4 (Stoe & Cie, 1997)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1997)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2008), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe AED2 four-circle'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4132
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.486
_diffrn_reflns_theta_min         2.370
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.161
_refine_ls_extinction_coef       0.014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2013 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0426P)^2^+0.1904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                1198
_reflns_number_total             1937
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb0007sup1.cif
_cod_data_source_block           HL2
_cod_database_code               2239748
_cod_database_fobs_code          2239748
_shelx_hkl_checksum              67968
_shelx_res_checksum              18532
_shelxl_version_number           2.013