Ethyl 2-[2-(4-oxo-4<i>H</i>-chromen-2-yl)phenoxy]acetate
Goyal, Navneet; Do, Camilla; Donahue, James P.; Mague, Joel T.; Foroozesh, Maryam; IUCrData 3 (2018) x180993–; doi:10.1107/S2414314618009938

data_1549721
_publ_section_title
;
 Ethyl 2-[2-(4-oxo-4<i>H</i>-chromen-2-yl)phenoxy]acetate
;
_journal_coeditor_code           SU4166
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x180993
_journal_paper_doi               10.1107/S2414314618009938
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C19 H16 O5'
_chemical_formula_moiety         'C19 H16 O5'
_chemical_formula_sum            'C19 H16 O5'
_chemical_formula_weight         324.32
_chemical_name_systematic
;
Ethyl 2-[2-(4-oxo-4<i>H</i>-chromen-2-yl)phenoxy]acetate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.68520(10)
_cell_length_b                   17.5786(5)
_cell_length_c                   18.8573(5)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.4218
_cell_measurement_theta_min      3.4372
_cell_volume                     1553.07(7)
_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) and Mercury (Macrae <i>et
al.</i>,  2008)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</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 0.990
_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  0.0396
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11308
_diffrn_reflns_theta_full        72.350
_diffrn_reflns_theta_max         72.396
_diffrn_reflns_theta_min         3.437
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.77
_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    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.171
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1052 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013).
;
_refine_ls_abs_structure_Flack   0.04(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0432P)^2^+0.2094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                2800
_reflns_number_total             3030
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4166sup1.cif
_cod_data_source_block           I
_cod_database_code               1549721
_cod_database_fobs_code          1549721
_shelx_estimated_absorpt_t_min   0.792
_shelx_estimated_absorpt_t_max   0.942
_shelx_hkl_checksum              67977
_shelx_res_checksum              31945