Syn vs Anti Carboxylic Acids in Hybrid Peptides: Experimental and Theoretical Charge Density and Chemical Bonding Analysis.
Pal, Rumpa; Reddy, M. B. Madhusudana; Dinesh, B.; Venkatesha, Manjunath A.; Grabowsky, Simon; Jelsch, Christian; Guru Row, Tayur N.; The journal of physical chemistry. A 122 (2018) 3665–3679; doi:10.1021/acs.jpca.7b10939

data_1552798
_publ_section_title
;
 Syn vs Anti Carboxylic Acids in Hybrid Peptides: Experimental and
 Theoretical Charge Density and Chemical Bonding Analysis.
;
_journal_issue                   14
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              3665
_journal_page_last               3679
_journal_paper_doi               10.1021/acs.jpca.7b10939
_journal_volume                  122
_journal_year                    2018
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C23 H43 N3 O6'
_chemical_formula_sum            'C23 H43 N3 O6'
_chemical_formula_weight         457.586
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'MoPro v16                '
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.42370(10)
_cell_length_b                   15.9868(2)
_cell_length_c                   17.3878(2)
_cell_measurement_reflns_used    16649
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45.294
_cell_measurement_theta_min      2.509
_cell_volume                     2619.56(5)
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_radiation_source         'Mova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.05671
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            95816
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         45.29
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.08329
_exptl_absorpt_correction_T_max  1.1249
_exptl_absorpt_correction_T_min  0.8960
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.5550
_exptl_crystal_size_mid          0.2448
_exptl_crystal_size_min          0.1709
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.35
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Rogers (1981),  9243 Friedel pairs'
_refine_ls_abs_structure_Rogers  1.
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1166
_refine_ls_number_reflns         20830
_refine_ls_number_restraints     1224
_refine_ls_restrained_S_all      23899.713
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                16649
_reflns_number_total             20830
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            jp7b10939_si_010.cif
_cod_data_source_block           I
_cod_original_cell_volume        2619.56(4)
_cod_database_code               1552798