Helical-screw directions of diastereoisomeric cyclic alpha-amino acid oligomers.
Nagano, Masanobu; Tanaka, Masakazu; Doi, Mitsunobu; Demizu, Yosuke; Kurihara, Masaaki; Suemune, Hiroshi; Organic letters 11 (2009) 1135–1137; doi:10.1021/ol802963a

data_1503801
_publ_section_title
;
 Helical-screw directions of diastereoisomeric cyclic alpha-amino acid
 oligomers.
;
_journal_issue                   5
_journal_name_full               'Organic letters'
_journal_page_first              1135
_journal_page_last               1137
_journal_paper_doi               10.1021/ol802963a
_journal_volume                  11
_journal_year                    2009
_chemical_absolute_configuration rm
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C51 H76 N6 O15'
_chemical_formula_sum            'C51 H76 N6 O15'
_chemical_formula_weight         1013.18
_chemical_melting_point          192
_chemical_name_common            Cbz-{(1R,3S)-Ac5cOM}6-OMe
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 92.844(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.742(9)
_cell_length_b                   19.072(15)
_cell_length_c                   23.416(18)
_cell_measurement_reflns_used    4493
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      18.81
_cell_measurement_theta_min      2.04
_cell_volume                     5237(7)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINTPLUS (Bruker, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXD (Seldrick & Gould, 1996)'
_diffrn_ambient_temperature      240(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS SMART APEX (CCD area detector)'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator
'Bruker AXS Montel (conforcal multilayer optics)'
_diffrn_radiation_source         'MacScience M18XCE (rotating anode)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1323
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17384
_diffrn_reflns_theta_full        18.00
_diffrn_reflns_theta_max         18.00
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 17384
_diffrn_standards_interval_time  600
_diffrn_standards_number         102
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9722
_exptl_absorpt_correction_T_min  0.8750
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel pairs'
_refine_ls_abs_structure_Flack   -4(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.360
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1283
_refine_ls_number_reflns         3771
_refine_ls_number_restraints     1321
_refine_ls_restrained_S_all      1.848
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0996
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1835P)^2^+2.4036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2711
_refine_ls_wR_factor_ref         0.2888
_reflns_number_gt                3085
_reflns_number_total             3771
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ol802963a_si_004.cif
_cod_data_source_block           hex-ab
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1503801