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_2243661
_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 N2 O5'
_chemical_formula_moiety         'C9 H8 N2 O5'
_chemical_formula_sum            'C9 H8 N2 O5'
_chemical_formula_weight         224.17
_chemical_melting_point          439(2)
_chemical_name_common
;
2-(4-Bitrobenzoyloxy)acetamide
4-Nitro-benzoic acid carbamoylmethyl ester
;
_chemical_name_systematic
;
2-Amino-2-oxoethyl 4-nitrobenzoate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                107.82(3)
_cell_angle_beta                 94.95(3)
_cell_angle_gamma                96.32(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1238(14)
_cell_length_b                   7.3683(15)
_cell_length_c                   10.063(2)
_cell_measurement_reflns_used    1249
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      75.6280
_cell_measurement_theta_min      4.6240
_cell_volume                     495.8(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.989
_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  0.0181
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.996
_diffrn_reflns_theta_min         4.653
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  0.79688
_exptl_absorpt_correction_T_min  0.68095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0800P)^2^+0.1088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                1560
_reflns_number_total             1859
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mw2171sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        495.76(19)
_cod_database_code               2243661
_cod_database_fobs_code          2243661
_shelx_hkl_checksum              60640
_shelx_res_checksum              1706