Crystal structures of 2-amino-2-oxoethyl 4-bromobenzoate, 2-amino-2-oxoethyl 4-nitrobenzoate and 2-amino-2-oxoethyl 4-aminobenzoate monohydrate
Sapayev, F. A.; Okmanov, R. Ya.; Kholikov, T. S.; Tadjimukhamedov, Kh. S.; Tashkhodjaev, B.; Acta Crystallographica Section E 76 (2020) 1805–1809; doi:10.1107/S2056989020014371

data_2243660
_publ_section_title
;
 Crystal structures of 2-amino-2-oxoethyl 4-bromobenzoate,
 2-amino-2-oxoethyl 4-nitrobenzoate and 2-amino-2-oxoethyl 4-aminobenzoate
 monohydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1805
_journal_page_last               1809
_journal_paper_doi               10.1107/S2056989020014371
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C9 H8 Br N O3'
_chemical_formula_moiety         'C9 H8 Br N O3'
_chemical_formula_sum            'C9 H8 Br N O3'
_chemical_formula_weight         258.07
_chemical_melting_point          475(2)
_chemical_name_common
;
(2-(4-Bromobenzoyloxy)acetamide)
4-Bromo-benzoic acid carbamoylmethyl ester
;
_chemical_name_systematic
;
2-Amino-2-oxoethyl 4-bromobenzoate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/8
_cell_angle_alpha                90
_cell_angle_beta                 112.96(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.623(4)
_cell_length_b                   4.8255(10)
_cell_length_c                   23.195(5)
_cell_measurement_reflns_used    2381
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      75.4280
_cell_measurement_theta_min      3.9030
_cell_volume                     1919.3(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2020)
and publCIF (Westrip, 2010)'
;
_computing_structure_refinement
;
<i>SHELXL2014/8</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS7 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      291(2)
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            6390
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.933
_diffrn_reflns_theta_min         3.885
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.710
_exptl_absorpt_correction_T_max  0.4248
_exptl_absorpt_correction_T_min  0.2923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.849
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0772P)^2^+0.3454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                3165
_reflns_number_total             3832
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mw2171sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243660
_cod_database_fobs_code          2243660
_shelx_hkl_checksum              22685
_shelx_res_checksum              15540