Synthesis of 4,4-disubstituted 2-aminocyclopentanecarboxylic acid derivatives and their incorporation into 12-helical beta-peptides.
Peelen, Timothy J.; Chi, Yonggui; English, Emily Payne; Gellman, Samuel H.; Organic letters 6 (2004) 4411–4414; doi:10.1021/ol0483293

data_1506974
_publ_section_title
;
 Synthesis of 4,4-disubstituted 2-aminocyclopentanecarboxylic acid
 derivatives and their incorporation into 12-helical beta-peptides.
;
_journal_issue                   24
_journal_name_full               'Organic letters'
_journal_page_first              4411
_journal_page_last               4414
_journal_paper_doi               10.1021/ol0483293
_journal_volume                  6
_journal_year                    2004
_chemical_formula_moiety         'C18 H26 F3 N O5 S'
_chemical_formula_sum            'C18 H26 F3 N O5 S'
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_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
;
manual editing of the .cif file 
created by SHELXTL Ver. 6.10 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.917(3)
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_diffrn_measurement_method       '0.3 degree omega scans'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count n/a
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_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.9245
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan with SADABS  (Bruker-AXS, 2003)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
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_exptl_crystal_F_000             448
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_refine_diff_density_max         0.564
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(8)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3880
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_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+0.2001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                3601
_reflns_number_total             3880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol0483293si20040820_053644.cif
_cod_data_source_block           gel024
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P2(1)   '
_cod_database_code               1506974