Crystal structure of methyl (4<i>R</i>)-4-(4-methoxybenzoyl)-4-{[(1<i>R</i>)-1-phenylethyl]carbamoyl}butanoate
Manchado, Alejandro; Salgado, Mateo M.; Vicente, Álvaro; Díez, David; Sanz, Francisca; Garrido, Narciso M.; Acta Crystallographica Section E 73 (2017) 503–506; doi:10.1107/S2056989017003607

data_2242080
_publ_section_title
;
 Crystal structure of methyl
 (4<i>R</i>)-4-(4-methoxybenzoyl)-4-{[(1<i>R</i>)-1-phenylethyl]carbamoyl}butanoate
;
_journal_coeditor_code           HB7652
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              503
_journal_page_last               506
_journal_paper_doi               10.1107/S2056989017003607
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C22 H25 N O5'
_chemical_formula_moiety         'C22 H25 N O5'
_chemical_formula_sum            'C22 H25 N O5'
_chemical_formula_weight         383.43
_chemical_name_systematic
'Methyl (4<i>R</i>)-4-(4-methoxybenzoyl)-4-{[(1<i>R</i>)-1-phenylethyl]carbamoyl}butanoate'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.739(3)
_cell_length_b                   4.7791(5)
_cell_length_c                   18.0722(19)
_cell_measurement_reflns_used    3001
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      60.01
_cell_measurement_theta_min      3.07
_cell_volume                     2050.3(4)
_computing_cell_refinement
;
SAINT (Bruker 2006)
;
_computing_data_collection
;
APEX2 (Bruker 2006)
;
_computing_data_reduction
;
SAINT (Bruker 2006)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.855
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9316
_diffrn_reflns_theta_full        66.26
_diffrn_reflns_theta_max         66.26
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.193
_refine_ls_abs_structure_Flack   0.0(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         2913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0115P)^2^+2.2937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1633
_reflns_number_gt                1854
_reflns_number_total             2913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hb7652sup1.cif
_cod_data_source_block           I
_cod_database_code               2242080
_cod_database_fobs_code          2242080