Crystal structures of ethyl 6-(4-methylphenyl)-4-oxo-4<i>H</i>-chromene-2-carboxylate and ethyl 6-(4-fluorophenyl)-4-oxo-4<i>H</i>-chromene-2-carboxylate
Gomes, Ligia R.; Low, John Nicolson; Fernandes, Carlos; Gaspar, Alexandra; Borges, Fernanda; Acta Crystallographica Section E 72 (2016) 8–13; doi:10.1107/S2056989015022781

data_2241380
_publ_section_title
;
 Crystal structures of ethyl
 6-(4-methylphenyl)-4-oxo-4<i>H</i>-chromene-2-carboxylate and ethyl
 6-(4-fluorophenyl)-4-oxo-4<i>H</i>-chromene-2-carboxylate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              8
_journal_page_last               13
_journal_paper_doi               10.1107/S2056989015022781
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C18 H13 F O4'
_chemical_formula_moiety         'C18 H13 F O4'
_chemical_formula_sum            'C18 H13 F O4'
_chemical_formula_weight         312.28
_chemical_name_systematic
;
Ethyl 6-(4-fluorophenyl)-4-oxo-4<i>H</i>-chromene-2-carboxylate
;
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.5460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.8521(2)
_cell_length_b                   20.6970(15)
_cell_length_c                   17.5478(11)
_cell_measurement_reflns_used    15331
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     1398.52(15)
_computing_cell_refinement
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2012)
;
_computing_data_collection
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2012)
;
_computing_data_reduction
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2012)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
OSCAIL (McArdle <i>et al.</i>,  2004),
SHELXL2014 (Sheldrick, 2015b) and
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
OSCAIL (McArdle <i>et al.</i>,  2004),
<i>ShelXle</i> (H\"ubschle <i>et al.</i>,  2011) and
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16479
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.285
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
<i>CrystalClear-SM Expert</i> (Rigaku, 20112)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       needle
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.4787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                2725
_reflns_number_total             3177
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7543sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
;Adding full bibliography for 2241379--2241380.cif.

 Adding full bibliography for 2241379--2241380.cif.
;
_cod_database_code               2241380
_cod_database_fobs_code          2241380
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.999
_shelx_hkl_checksum              97547
_shelx_res_checksum              78411
_shelxl_version_number           2014/6