2-Bromoacetamide
Schwarzer, Anke; Stapf, Manuel; IUCrData 9 (2024) x240863–; doi:10.1107/S2414314624008630

data_1572727
_publ_section_title
;
 2-Bromoacetamide
;
_journal_coeditor_code           BH4089
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x240863
_journal_paper_doi               10.1107/S2414314624008630
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C2 H4 Br N O'
_chemical_formula_moiety         'C2 H4 Br N O'
_chemical_formula_sum            'C2 H4 Br N O'
_chemical_formula_weight         137.97
_chemical_name_systematic
;
2-Bromoacetamide
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 99.94(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.373(4)
_cell_length_b                   5.1899(14)
_cell_length_c                   7.557(3)
_cell_measurement_reflns_used    1778
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      1.74
_cell_volume                     400.7(2)
_computing_cell_refinement
;
X-Area (Stoe & Cie, 2023)
;
_computing_data_collection
;
X-Area (Stoe & Cie, 2023)
;
_computing_data_reduction
;
X-Area (Stoe & Cie, 2023)
;
_computing_molecular_graphics
;
XP (Sheldrick, 2008)
;
_computing_publication_material
;
<i>WinGX</i> (Farrugia, 2012), <i>publCIF</i> (Westrip, 2010)
and
<i>ShelXle</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'Pilatus 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4506
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.976
_diffrn_reflns_theta_min         1.993
_diffrn_source                   'Primux 50 Mo'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_exptl_absorpt_coefficient_mu    10.060
_exptl_absorpt_correction_T_max  0.6679
_exptl_absorpt_correction_T_min  0.3296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[X-Red32 (Stoe & Cie, 2023; Koziskova <i>et al.</i>, 2016]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.287
_exptl_crystal_description       plate
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.506
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0417P)^2^+0.0569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                731
_reflns_number_total             879
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4089.cif
_cod_data_source_block           I
_cod_original_cell_volume        400.7(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1572727
_shelx_estimated_absorpt_t_min   0.404
_shelx_estimated_absorpt_t_max   0.689
_shelx_hkl_checksum              10210
_shelx_res_checksum              79635