Crystal structure of ethyl (6-hydroxy-1-benzofuran-3-yl)acetate sesquihydrate
Krishnaswamy, G.; Suchetan, P. A.; Sreenivasa, S.; Naveen, S.; Lokanath, N. K.; Aruna Kumar, D. B.; Acta Crystallographica Section E 70 (2014) 541–543; doi:10.1107/S1600536814024349

data_2240246
_publ_section_title
;
 Crystal structure of ethyl (6-hydroxy-1-benzofuran-3-yl)acetate
 sesquihydrate
;
_journal_coeditor_code           GK2620
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              541
_journal_page_last               543
_journal_paper_doi               10.1107/S1600536814024349
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '2C12 H12 O4, 3H2 O'
_chemical_formula_moiety         'C12 H12 O4, 1.5(H2 O)'
_chemical_formula_sum            'C12 H15 O5.5'
_chemical_formula_weight         247.24
_chemical_melting_point          447
_chemical_name_systematic
;
Ethyl (6-hydroxy-1-benzofuran-3-yl)acetate sesquihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.074(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.191(6)
_cell_length_b                   7.3291(17)
_cell_length_c                   12.587(3)
_cell_measurement_reflns_used    125
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      64.2
_cell_measurement_theta_min      6.3
_cell_volume                     2477.5(10)
_computing_cell_refinement
;
APEX2 and SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT-Plus and XPREP (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.114
_diffrn_reflns_av_sigmaI/netI    0.2682
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8441
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         64.20
_diffrn_reflns_theta_min         6.26
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.539
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1968
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.2464
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1328P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.2241
_reflns_number_gt                1132
_reflns_number_total             1968
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2620sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2017-04-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        2477.4(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_moiety     '2(C12 H12 O4), 3(H2 O)'
_cod_original_formula_sum        'C24 H30 O11'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     494.48
_cod_database_code               2240246
_cod_database_fobs_code          2240246