One molecule, three crystal structures: conformational trimorphism of <i>N</i>-[(1<i>S</i>)-1-phenylethyl]benzamide
Flores Manuel, Fermin; Sosa Rivadeneyra, Martha; Bernès, Sylvain; Acta Crystallographica Section E 76 (2020) 1229–1233; doi:10.1107/S2056989020008877

data_2243478
_publ_section_title
;
 One molecule, three crystal structures: conformational trimorphism of
 <i>N</i>-[(1<i>S</i>)-1-phenylethyl]benzamide
;
_journal_coeditor_code           YK2134
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1229
_journal_page_last               1233
_journal_paper_doi               10.1107/S2056989020008877
_journal_volume                  76
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_iupac          'C15 H15 N O'
_chemical_formula_moiety         'C15 H15 N O'
_chemical_formula_sum            'C15 H15 N O'
_chemical_formula_weight         225.28
_chemical_name_systematic
;
<i>N</i>-[(1<i>S</i>)-1-Phenylethyl]benzamide
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.2133(3)
_cell_length_b                   18.3625(12)
_cell_length_c                   26.0799(19)
_cell_measurement_reflns_used    15625
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      24.35
_cell_measurement_theta_min      2.47
_cell_volume                     2496.6(3)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2019)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2019)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2019)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
publCif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      295.0(10)
_diffrn_detector                 'Reverse-biased silicon diode array'
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Eulerian four-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.1317
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46311
_diffrn_reflns_theta_full        19.664
_diffrn_reflns_theta_max         20.998
_diffrn_reflns_theta_min         2.546
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_current           0.55
_diffrn_source_power             0.03575
_diffrn_source_voltage           65
_exptl_absorpt_coefficient_mu    0.048
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2019)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       Prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.111
_refine_diff_density_min         -0.102
_refine_ls_extinction_coef       0.0132(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   0.742
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.742
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0282P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                2319
_reflns_number_total             5439
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yk2134sup1.cif
_cod_data_source_block           III
_cod_database_code               2243478
_cod_database_fobs_code          2243478
_shelx_estimated_absorpt_t_min   0.987
_shelx_estimated_absorpt_t_max   0.996
_shelx_hkl_checksum              63971
_shelx_res_checksum              97912