C12 Helices in Long Hybrid (αγ)n Peptides Composed Entirely of Unconstrained Residues with Proteinogenic Side Chains.
Sonti, Rajesh; Dinesh, Bhimareddy; Basuroy, Krishnayan; Raghothama, Srinivasarao; Shamala, Narayanaswamy; Balaram, Padmanabhan; Organic letters 16 (2014) 1656–1659; doi:10.1021/ol500307p

data_1513921
_publ_section_title
;
 C12 Helices in Long Hybrid (\a\g)n Peptides Composed Entirely of
 Unconstrained Residues with Proteinogenic Side Chains.
;
_journal_issue                   6
_journal_name_full               'Organic letters'
_journal_page_first              1656
_journal_page_last               1659
_journal_paper_doi               10.1021/ol500307p
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C71 H132 N10 O13 *2(H2O)*2(CH3OH)'
_chemical_formula_sum            'C73 H132 N10 O17'
_chemical_formula_weight         1421.89
_chemical_name_common            'Boc-[Leu-(R)Gamma Val]5-OMe'
_chemical_name_systematic
; 
 t-Butyloxycarbonyl-[leucyl-R-Gamma-valyl]5-methyl ester     
;
_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                 100.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.649(8)
_cell_length_b                   19.364(14)
_cell_length_c                   22.911(16)
_cell_measurement_temperature    296(2)
_cell_volume                     4644(6)
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Bruker Axs Kappa ApexII CCD with Mo source'
_diffrn_measurement_method       'omega and phi scann'
_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  0.2392
_diffrn_reflns_av_sigmaI/netI    0.4989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33499
_diffrn_reflns_theta_full        30.70
_diffrn_reflns_theta_max         30.70
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         13144
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.4246
_refine_ls_R_factor_gt           0.1178
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1526P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2571
_refine_ls_wR_factor_ref         0.4086
_reflns_number_gt                2596
_reflns_number_total             13144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol500307p_si_002.cif
_cod_data_source_block           lgv1011
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1513921