van der Waals interactions to control amide cis–trans isomerism
Gupta, Sunil K.; Banerjee, Shreya; Prabhakaran, Erode N.; New Journal of Chemistry 46 (2022) 12470–12473; doi:10.1039/D2NJ01457B

data_7061595
_publ_section_title
;
 van der Waals interactions to control amide cis--trans isomerism
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12470
_journal_page_last               12473
_journal_paper_doi               10.1039/D2NJ01457B
_journal_volume                  46
_journal_year                    2022
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C15 H26 N2 O4'
_chemical_formula_sum            'C15 H26 N2 O4'
_chemical_formula_weight         298.38
_chemical_name_common            Ibu-Pro-Val-OMe
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-03-27 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                92.153(13)
_cell_angle_beta                 96.035(13)
_cell_angle_gamma                94.714(12)
_cell_formula_units_Z            2
_cell_length_a                   8.900(2)
_cell_length_b                   8.958(2)
_cell_length_c                   10.397(2)
_cell_measurement_temperature    100(2)
_cell_volume                     820.6(3)
_computing_cell_refinement       'BRUKER SMART APEX CCD'
_computing_data_collection       'BRUKER SMART APEX CCD'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  'WinGX v1.80.05'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD'
_diffrn_measurement_method       OMEGA
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12266
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.087
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.6(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5408
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                4838
_reflns_number_total             5408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2nj01457b2.cif
_cod_data_source_block           new
_cod_depositor_comments
;
          Adding full bibliography for 7061595.cif.

2024-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C30 H52 N4 O8'
_cod_original_formula_weight         596.76
_cod_original_formula_moiety         'C30 H52 N4 O8'
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7061595