Charge density of the biologically active molecule (2-oxo-1,3-benzoxazol-3(2<i>H</i>)-yl)acetic acid
Wang, Ai; Ashurov, Jamshid; Ibragimov, Aziz; Wang, Ruimin; Mouhib, Halima; Mukhamedov, Nasir; Englert, Ulli; Acta Crystallographica Section B 72 (2016) 142–150; doi:10.1107/S2052520615023690

data_2107461
_publ_section_title
;
 Charge density of the biologically active molecule
 (2-oxo-1,3-benzoxazol-3(2<i>H</i>)-yl)acetic acid
;
_journal_coeditor_code           PI5027
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              142
_journal_page_last               150
_journal_paper_doi               10.1107/S2052520615023690
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'C9   H7   N   O4'
_chemical_formula_sum            'C9 H7 N O4'
_chemical_formula_weight         193.16
_chemical_name_common            (1)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 104.6104(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.7600(2)
_cell_length_b                   8.05930(10)
_cell_length_c                   16.6668(2)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.73
_cell_measurement_theta_min      2.53
_cell_volume                     1658.53(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            58565
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         50.925
_diffrn_reflns_theta_min         2.526
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.9790
_exptl_absorpt_correction_T_min  0.9720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         9043
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0732P)^2^+0.2714P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                6814
_reflns_number_total             9043
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pi5027sup1.cif
_cod_data_source_block           iam
_cod_depositor_comments
;Adding full bibliography for 2107461.cif.

 Adding full bibliography for 2107461.cif.
;
_cod_original_formula_sum        'C9   H7   N   O4'
_cod_database_code               2107461
_cod_database_fobs_code          2107461
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.979
_shelx_hkl_checksum              58068
_shelx_res_checksum              33498