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_7152218
_publ_section_title
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 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 ab
_chemical_formula_sum            'C17 H28 N2 O3'
_chemical_formula_weight         308.41
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.631(7)
_cell_angle_beta                 85.199(5)
_cell_angle_gamma                75.014(5)
_cell_formula_units_Z            2
_cell_length_a                   5.6765(4)
_cell_length_b                   10.5601(9)
_cell_length_c                   15.2326(11)
_cell_measurement_reflns_used    4640
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      61.40
_cell_measurement_theta_min      2.94
_cell_volume                     869.46(12)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'MWPC area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0395
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15073
_diffrn_reflns_theta_full        59.93
_diffrn_reflns_theta_max         59.93
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.9936
_exptl_absorpt_correction_T_min  0.9383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'colorless '
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
Flack H D (1983), Acta Cryst. A39, 876-881
hooft parameter : -0.05(11)
parson Q parameter : -0.11(09)
;
_refine_ls_abs_structure_Flack   0.05(11)
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4739
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                4263
_reflns_number_total             4739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob06692k.txt
_cod_data_source_block           kb1
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        869.46(11)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7152218