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_2311885
_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 H14 N2 O'
_chemical_formula_moiety         'C13 H14 N2 O'
_chemical_formula_sum            'C13 H14 N2 O'
_chemical_formula_weight         214.26
_chemical_name_common            N-benzyl-1,4-dihydronicotinamide
_chemical_name_systematic
;
1-Benzyl-1,4-dihydropyridine-3-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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   notdet
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.4740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   5.7435(4)
_cell_length_c                   16.1124(11)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.9
_cell_measurement_theta_min      2.2
_cell_volume                     1108.83(13)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
CrystalMaker (Palmer, 2014)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick 2015a)
;
_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18636
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.997
_diffrn_reflns_theta_min         2.040
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       irregular
_exptl_crystal_F_000             456
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_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.145
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0606P)^2^+0.3527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                3493
_reflns_number_total             3990
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3659sup1.cif
_cod_data_source_block           rBNA
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2311885
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