(<i>S</i>)-2-[(4-Fluorophenyl)formamido]-3-phenylpropanoic acid
Lee, Kathleen S.; Turner, Luke; Powell, Cynthia B.; Reinheimer, Eric W.; IUCrData 5 (2020) x200897–; doi:10.1107/S2414314620008974

data_1558562
_publ_section_title
;
 (<i>S</i>)-2-[(4-Fluorophenyl)formamido]-3-phenylpropanoic acid
;
_journal_coeditor_code           WM4133
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x200897
_journal_paper_doi               10.1107/S2414314620008974
_journal_volume                  5
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C16 H14 F N O3'
_chemical_formula_moiety         'C16 H14 F N O3'
_chemical_formula_sum            'C16 H14 F N O3'
_chemical_formula_weight         287.28
_chemical_name_systematic
;
(<i>S</i>)-2-[(4-Fluorophenyl)formamido]-3-phenylpropanoic acid
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.2662(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.74134(5)
_cell_length_b                   9.83313(4)
_cell_length_c                   14.91737(6)
_cell_measurement_reflns_used    40752
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.5050
_cell_measurement_theta_min      4.5660
_cell_volume                     1414.058(11)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2387
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53742
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.666
_diffrn_reflns_theta_min         4.587
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Rigaku OD, 2019)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.561
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.121
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.117
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2580 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_coef       0.0068(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2014/7 (Sheldrick 2014
;
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5671
_refine_ls_number_restraints     355
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0473P)^2^+0.1344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                5602
_reflns_number_total             5671
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4133sup1.cif
_cod_data_source_block           I
_cod_database_code               1558562