Further Evidence for 2-Alkyl-2-carboxyazetidines as γ-Turn Inducers
José Luis Baeza; Guillermo Gerona-Navarro; Kevin Thompson; M. Jesús Pérez de Vega; Lourdes Infantes; M. Teresa García-López; Rosario González-Muñiz; Mercedes Martín-Martínez; Journal of Organic Chemistry 74 (2009) 8203–8211; doi:10.1021/jo901712x

data_4024957
_publ_section_title
;
Further Evidence for 2-Alkyl-2-carboxyazetidines as \g-Turn Inducers
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8203
_journal_page_last               8211
_journal_paper_doi               10.1021/jo901712x
_journal_volume                  74
_journal_year                    2009
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C20 H29 N3 O3, H2 O'
_chemical_formula_sum            'C20 H31 N3 O4'
_chemical_formula_weight         377.48
_chemical_name_common            'Compound JB236'
_chemical_name_systematic
;
 ?
;
_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 except amine Hs and H2O difmap'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-06-02T18:46:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.022(2)
_cell_length_b                   9.727(2)
_cell_length_c                   18.519(2)
_cell_measurement_reflns_used    2136
_cell_measurement_temperature    120(2)
_cell_measurement_wavelength     1.54184
_cell_volume                     2151.3(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et al 2004)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 14
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device       '135mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD2000
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0276041
_diffrn_orient_matrix_UB_12      -0.0326858
_diffrn_orient_matrix_UB_13      -0.0500584
_diffrn_orient_matrix_UB_21      -0.0785127
_diffrn_orient_matrix_UB_22      0
_diffrn_orient_matrix_UB_23      0.0129236
_diffrn_orient_matrix_UB_31      -0.0092569
_diffrn_orient_matrix_UB_32      0.0974689
_diffrn_orient_matrix_UB_33      -0.0167869
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3778
_diffrn_reflns_theta_full        54.21
_diffrn_reflns_theta_max         54.21
_diffrn_reflns_theta_min         6.4
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.9677
_exptl_absorpt_correction_T_min  0.9074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.16
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         3778
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1283P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                3393
_reflns_number_total             3778
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901712x_si_002.cif
_cod_data_source_block           jb236
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4024957