<i>N</i>-(6-Bromomethyl-2-pyridyl)acetamide
Fun, Hoong-Kun; Goh, Jia Hao; Das, Nirmal Kumar; Sen, Debabrata; Goswami, Shyamaprosad; Acta Crystallographica Section E 66 (2010) o2500–; doi:10.1107/S1600536810035026

data_2227335
_publ_section_title
;
 <i>N</i>-(6-Bromomethyl-2-pyridyl)acetamide
;
_journal_coeditor_code           CI5177
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2500
_journal_paper_doi               10.1107/S1600536810035026
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C8 H9 Br N2 O'
_chemical_formula_moiety         'C8 H9 Br N2 O'
_chemical_formula_sum            'C8 H9 Br N2 O'
_chemical_formula_weight         229.08
_chemical_name_systematic
;
<i>N</i>-(6-Bromomethyl-2-pyridyl)acetamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.148(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   4.1894(8)
_cell_length_b                   26.219(5)
_cell_length_c                   23.817(4)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      33.46
_cell_measurement_theta_min      3.01
_cell_volume                     2609.3(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            72227
_diffrn_reflns_theta_full        33.65
_diffrn_reflns_theta_max         33.65
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.677
_exptl_absorpt_correction_T_max  0.6676
_exptl_absorpt_correction_T_min  0.3232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.094
_refine_diff_density_max         1.372
_refine_diff_density_min         -0.743
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         10228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.7624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                8239
_reflns_number_total             10228
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci5177.cif
_cod_data_source_block           I
_cod_original_cell_volume        2609.2(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227335
_cod_database_fobs_code          2227335