2-(2-Ethoxy-2-oxoacetamido)benzoic acid
Yu, MingChao; Wang, LinLin; Wang, LingYang; Wu, ZhiYong; IUCrData 5 (2020) x200603–; doi:10.1107/S2414314620006033

data_1558035
_publ_section_title
;
 2-(2-Ethoxy-2-oxoacetamido)benzoic acid
;
_journal_coeditor_code           XU4040
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x200603
_journal_paper_doi               10.1107/S2414314620006033
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C11 H11 N O5'
_chemical_formula_moiety         'C11 H11 N O5'
_chemical_formula_sum            'C11 H11 N O5'
_chemical_formula_weight         237.21
_chemical_name_systematic
;
2-(2-Ethoxy-2-oxoacetamido)benzoic acid
;
_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   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                106.784(7)
_cell_angle_beta                 97.222(7)
_cell_angle_gamma                92.444(8)
_cell_formula_units_Z            2
_cell_length_a                   4.8774(13)
_cell_length_b                   9.470(3)
_cell_length_c                   12.719(3)
_cell_measurement_reflns_used    4983
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.661
_cell_measurement_theta_min      2.382
_cell_volume                     556.1(3)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.668
_diffrn_reflns_theta_min         3.194
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       plate
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.730
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.186
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0728P)^2^+0.0917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                2016
_reflns_number_total             2557
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu4040sup1.cif
_cod_data_source_block           I
_cod_database_code               1558035
_cod_database_fobs_code          1558035
_shelx_estimated_absorpt_t_min   0.922
_shelx_estimated_absorpt_t_max   0.979
_shelx_hkl_checksum              894
_shelx_res_checksum              56254