Omegatides: constrained analogs of peptide primary sequence.
Fedoseyenko, Dmytro; Raghuraman, Arjun; Ko, Eunhwa; Burgess, Kevin; Organic & biomolecular chemistry 10 (2012) 921–924; doi:10.1039/c2ob06692k

data_7152217
_publ_section_title
;
 Omegatides: constrained analogs of peptide primary sequence.
;
_journal_issue                   5
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              921
_journal_page_last               924
_journal_paper_doi               10.1039/c2ob06692k
_journal_volume                  10
_journal_year                    2012
_chemical_absolute_configuration rm
_chemical_formula_sum            'C11 H18 N2 O3'
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_symmetry_space_group_name_H-M   'I 41'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   19.2441(10)
_cell_length_b                   19.2441(10)
_cell_length_c                   14.2264(11)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      22.01
_cell_measurement_theta_min      2.76
_cell_volume                     5268.5(6)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'MWPC area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61500
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_correction_T_min  0.9754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'colorless '
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate '
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.30
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_refine_diff_density_max         0.211
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.3(7)
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_refine_ls_number_parameters     289
_refine_ls_number_reflns         6975
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_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+1.3463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                5420
_reflns_number_total             6975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob06692k.txt
_cod_data_source_block           kb88
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      I4(1)
_cod_database_code               7152217