2-(3-Methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetic acid dihydrate
Missioui, Mohcine; El Fal, Mohammed; Taoufik, Jamal; Essassi, El Mokhtar; Mague, Joel T.; Ramli, Youssef; IUCrData 3 (2018) x180882–; doi:10.1107/S2414314618008829

data_1549585
_publ_section_title
;
 2-(3-Methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetic acid dihydrate
;
_journal_coeditor_code           RZ4025
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x180882
_journal_paper_doi               10.1107/S2414314618008829
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C11 H10 N2 O3, 2H2 O'
_chemical_formula_moiety         'C11 H10 N2 O3, 2(H2 O)'
_chemical_formula_sum            'C11 H14 N2 O5'
_chemical_formula_weight         254.24
_chemical_name_systematic
;
2-(3-Methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetic acid dihydrate
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 102.001(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7306(5)
_cell_length_b                   16.8048(11)
_cell_length_c                   9.3113(6)
_cell_measurement_reflns_used    7699
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.4886
_cell_measurement_theta_min      5.2643
_cell_volume                     1183.20(13)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9051
_diffrn_reflns_theta_full        69.000
_diffrn_reflns_theta_max         74.493
_diffrn_reflns_theta_min         5.264
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.187
_refine_ls_extinction_coef       0.0073(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2018</i> (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0401P)^2^+0.3842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                2163
_reflns_number_total             2359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz4025sup1.cif
_cod_data_source_block           I
_cod_database_code               1549585
_cod_database_fobs_code          1549585
_shelx_estimated_absorpt_t_min   0.824
_shelx_estimated_absorpt_t_max   0.927
_shelx_hkl_checksum              14628
_shelx_res_checksum              53747