Crystal structure and Hirshfeld surface analysis of 2-[(2-oxo-2<i>H</i>-chromen-4-yl)oxy]acetic acid dimethyl sulfoxide monosolvate
Syed Abuthahir, S.; NizamMohideen, M.; Viswanathan, V.; Govindhan, M.; Subramanian, K.; Acta Crystallographica Section E 75 (2019) 1123–1127; doi:10.1107/S2056989019009447

data_2243010
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 2-[(2-oxo-2<i>H</i>-chromen-4-yl)oxy]acetic acid dimethyl sulfoxide
 monosolvate
;
_journal_coeditor_code           VM2218
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1123
_journal_page_last               1127
_journal_paper_doi               10.1107/S2056989019009447
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C11 H8 O5, C2 H6 O S'
_chemical_formula_moiety         'C11 H8 O5, C2 H6 O S'
_chemical_formula_sum            'C13 H14 O6 S'
_chemical_formula_weight         298.30
_chemical_name_systematic
;
2-[(2-Oxo-2<i>H</i>-chromen-4-yl)oxy]acetic acid dimethyl sulfoxide
monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 97.687(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.1461(12)
_cell_length_b                   8.2631(4)
_cell_length_c                   14.6374(8)
_cell_measurement_reflns_used    6824
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.272
_cell_measurement_theta_min      1.776
_cell_volume                     2774.4(2)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), publCIF (Westrip, 2010) and PLATON
(Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2018 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1190
_diffrn_reflns_av_unetI/netI     0.1368
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25798
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.272
_diffrn_reflns_theta_min         1.776
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.415
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.1977
_refine_ls_R_factor_gt           0.0626
_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^)+(0.1053P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.2079
_reflns_number_gt                2743
_reflns_number_total             6824
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2218sup1.cif
_cod_data_source_block           I
_cod_database_code               2243010
_cod_database_fobs_code          2243010
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.970
_shelx_hkl_checksum              4354
_shelx_res_checksum              84407