A cyclic carbo-isosteric penta-depsipeptide: <i>cyclo</i>(Phe^1^‒<small>D</small>-Ala^2^‒Gly^3^‒Phe^4^‒APO^5^)
Guéret, Stéphanie M.; Wagner, Trixie; Acta Crystallographica Section E 71 (2015) 113–116; doi:10.1107/S2056989014027406

data_2240343
_publ_section_title
;
 A cyclic carbo-isosteric penta-depsipeptide:
 <i>cyclo</i>(Phe^1^--<small>D</small>-Ala^2^--Gly^3^--Phe^4^--APO^5^)
;
_journal_coeditor_code           LH5744
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              113
_journal_page_last               116
_journal_paper_doi               10.1107/S2056989014027406
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C26 H32 N4 O5'
_chemical_formula_moiety         'C26 H32 N4 O5'
_chemical_formula_sum            'C26 H32 N4 O5'
_chemical_formula_weight         480.56
_chemical_name_common
;
Cyclic ester of phenylalanylalanylglycylphenylalanyl(2-aminopropane)
;
_chemical_name_systematic
3,12-Dibenzyl-9,14-dimethyl-1-oxa-4,7,10,13-tetraazacyclopentadecane-2,5,8,11-tetrone
_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'
_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                   10.126(9)
_cell_length_b                   15.096(14)
_cell_length_c                   15.355(13)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.75
_cell_measurement_theta_min      4.1
_cell_volume                     2347(4)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
SMART (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2004
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 6000 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Incoatec multilayer mirrors'
_diffrn_radiation_source         'Microstar rotating anode generator'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23011
_diffrn_reflns_theta_full        66.58
_diffrn_reflns_theta_max         66.58
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1999)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.428
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1590 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   0.10(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                3847
_reflns_number_total             4133
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5744sup1.cif
_cod_data_source_block           I
_cod_database_code               2240343
_cod_database_fobs_code          2240343