N-Benzylnicotinamide and N-benzyl-1,4-dihydronicotinamide: useful models for NAD<sup>+</sup> and NADH.
Moore, John M.; Hall, Jasmine M.; Dilling, Wendell L.; Jensen, Anton W.; Squattrito, Philip J.; Giolando, Patrick; Kirschbaum, Kristin; Acta crystallographica. Section C, Structural chemistry 73 (2017) 531–535; doi:10.1107/S2053229617008877

data_2311884
_publ_section_title
;
 N-Benzylnicotinamide and N-benzyl-1,4-dihydronicotinamide: useful models
 for NAD<sup>+</sup> and NADH.
;
_journal_coeditor_code           SK3659
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              531
_journal_page_last               535
_journal_paper_doi               10.1107/S2053229617008877
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C13 H13 N2 O +, Br -'
_chemical_formula_moiety         'C13 H13 N2 O +, Br -'
_chemical_formula_sum            'C13 H13 Br N2 O'
_chemical_formula_weight         293.16
_chemical_name_common            N-benzylnicotinamide
_chemical_name_systematic
;
3-Aminocarbonyl-1-benzylpyridinium bromide
;
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90
_cell_angle_beta                 100.990(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   39.332(2)
_cell_length_c                   6.7618(4)
_cell_measurement_reflns_used    3782
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      66.7
_cell_measurement_theta_min      2.24
_cell_volume                     1238.63(13)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
CrystalMaker (Palmer, 2014)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            6573
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.283
_diffrn_reflns_theta_min         2.247
_exptl_absorpt_coefficient_mu    4.401
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       'triangular plate'
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_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.498
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.255
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0377
_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^)+2.8180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                2094
_reflns_number_total             2131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3659sup1.cif
_cod_data_source_block           BNA
_cod_original_cell_volume        1238.64(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2311884
_shelx_hkl_checksum              79940
_shelx_res_checksum              63347