Ethyl 2-[(2-oxo-2<i>H</i>-chromen-7-yl)oxy]acetate
Fun, Hoong-Kun; Quah, Ching Kheng; Aich, Krishnendu; Das, Sangita; Goswami, Shyamaprosad; Acta Crystallographica Section E 69 (2013) o502–; doi:10.1107/S1600536813005539

data_2237696
_publ_section_title
;
 Ethyl 2-[(2-oxo-2<i>H</i>-chromen-7-yl)oxy]acetate
;
_journal_coeditor_code           RZ5046
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o502
_journal_paper_doi               10.1107/S1600536813005539
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C13 H12 O5'
_chemical_formula_moiety         'C13 H12 O5'
_chemical_formula_sum            'C13 H12 O5'
_chemical_formula_weight         248.23
_chemical_name_systematic
;
Ethyl 2-[(2-oxo-2<i>H</i>-chromen-7-yl)oxy]acetate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 125.882(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1435(2)
_cell_length_b                   16.4887(4)
_cell_length_c                   10.5506(3)
_cell_measurement_reflns_used    3372
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.36
_cell_measurement_theta_min      2.47
_cell_volume                     1147.84(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12656
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.9661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.4605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                2308
_reflns_number_total             3344
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz5046.cif
_cod_data_source_block           I
_cod_original_cell_volume        1147.84(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237696
_cod_database_fobs_code          2237696