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_2239747
_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-2-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
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 91.461(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.1527(4)
_cell_length_b                   20.4629(18)
_cell_length_c                   12.0106(11)
_cell_measurement_reflns_used    6532
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      1.97
_cell_volume                     1020.28(16)
_computing_cell_refinement       'CELL in <i>IPDSI</i> (Stoe & Cie, 1997)'
_computing_data_collection       'EXPOSE in <i>IPDSI</i> (Stoe & Cie, 1997)'
_computing_data_reduction        'INTEGRATE in <i>IPDSI</i> (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      153(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '1 ircle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 1'
_diffrn_measurement_method       '\f rotation'
_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  0.0348
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7822
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.919
_diffrn_reflns_theta_min         1.967
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0539P)^2^+0.0704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                1548
_reflns_number_total             1958
_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           HL1
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