#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:17:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178378 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/00/4020061.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4020061
loop_
_publ_author_name
'Franca M. Cordero'
'Federica Pisaneschi'
'Karina Meschini Batista'
'Silvia Valenza'
'Fabrizio Machetti'
'Alberto Brandi'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              856
_journal_page_last               867
_journal_paper_doi               10.1021/jo0487653
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         '(C17 H22 N2 O3)'
_chemical_formula_sum            'C17 H22 N2 O3'
_chemical_formula_weight         302.37
_chemical_name_systematic
;
Methyl (2R,7aR)-3-Oxo-2-{[(1R)-1-phenylethyl]amino}
tetrahydro-1H-pyrrolizine-7a(5H)-carboxylate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000(7)
_cell_angle_beta                 90.000(7)
_cell_angle_gamma                90.000(8)
_cell_formula_units_Z            4
_cell_length_a                   6.5270(10)
_cell_length_b                   10.7190(10)
_cell_length_c                   23.553(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      14.1
_cell_volume                     1647.8(4)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       'profile data from theta\2theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            2084
_diffrn_reflns_theta_max         64.18
_diffrn_reflns_theta_min         3.75
_diffrn_standards_decay_%        50
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.3(4)
_refine_ls_extinction_coef       0.0285(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         1897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0387
_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/[σ²(Fo²)+(0.0793P)²+0.1598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                1879
_reflns_number_total             1897
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4020061
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1915(3) 0.05605(15) 0.82853(7) 0.0509(4) Uani 1 1 d . . .
N2 N 0.5586(3) 0.15789(18) 0.73341(7) 0.0498(4) Uani 1 1 d . . .
HN2 H 0.604(4) 0.232(2) 0.7318(10) 0.064(7) Uiso 1 1 d . . .
O1 O 0.2795(3) -0.06534(13) 0.75291(6) 0.0635(4) Uani 1 1 d . . .
O2 O 0.3253(5) 0.1334(2) 0.93384(9) 0.1108(9) Uani 1 1 d . . .
O3 O 0.2279(5) 0.32746(18) 0.91796(7) 0.0936(7) Uani 1 1 d . . .
C1 C 0.1754(4) 0.18806(18) 0.84324(8) 0.0491(5) Uani 1 1 d . . .
C2 C -0.0568(4) 0.2098(3) 0.83979(11) 0.0639(6) Uani 1 1 d . . .
H2A H -0.0980 0.2793 0.8636 0.103(3) Uiso 1 1 calc R . .
H2B H -0.0993 0.2261 0.8010 0.103(3) Uiso 1 1 calc R . .
C3 C -0.1465(4) 0.0879(3) 0.86143(12) 0.0727(7) Uani 1 1 d . . .
H3A H -0.2735 0.0691 0.8418 0.103(3) Uiso 1 1 calc R . .
H3B H -0.1744 0.0934 0.9018 0.103(3) Uiso 1 1 calc R . .
C4 C 0.0139(4) -0.0138(2) 0.84961(11) 0.0670(6) Uani 1 1 d . . .
H4A H 0.0477 -0.0591 0.8840 0.103(3) Uiso 1 1 calc R . .
H4B H -0.0352 -0.0723 0.8213 0.103(3) Uiso 1 1 calc R . .
C5 C 0.2749(3) 0.03618(17) 0.77658(8) 0.0493(5) Uani 1 1 d . . .
C6 C 0.3465(3) 0.16026(18) 0.75177(8) 0.0470(5) Uani 1 1 d . . .
H6 H 0.249(3) 0.176(2) 0.7222(9) 0.047(5) Uiso 1 1 d . . .
C7 C 0.3134(5) 0.25439(19) 0.79955(9) 0.0579(6) Uani 1 1 d . . .
H7A H 0.248(5) 0.331(3) 0.7839(12) 0.088(9) Uiso 1 1 d . . .
H7B H 0.465(5) 0.274(3) 0.8194(12) 0.078(8) Uiso 1 1 d . . .
C8 C 0.2523(4) 0.2093(2) 0.90324(9) 0.0591(6) Uani 1 1 d . . .
C9 C 0.2911(7) 0.3635(3) 0.97439(11) 0.1086(13) Uani 1 1 d . . .
H9A H 0.2378 0.3050 1.0015 0.103(3) Uiso 1 1 calc R . .
H9B H 0.2396 0.4453 0.9828 0.103(3) Uiso 1 1 calc R . .
H9C H 0.4380 0.3641 0.9764 0.103(3) Uiso 1 1 calc R . .
C10 C 0.5955(3) 0.0990(2) 0.67783(9) 0.0498(5) Uani 1 1 d . . .
H10 H 0.547(3) 0.013(2) 0.6805(8) 0.040(5) Uiso 1 1 d . . .
C11 C 0.8247(4) 0.1004(3) 0.66619(12) 0.0692(7) Uani 1 1 d . . .
H11A H 0.8729 0.1850 0.6657 0.103(3) Uiso 1 1 calc R . .
H11B H 0.8513 0.0622 0.6301 0.103(3) Uiso 1 1 calc R . .
H11C H 0.8947 0.0548 0.6954 0.103(3) Uiso 1 1 calc R . .
C12 C 0.4761(3) 0.1567(2) 0.62908(8) 0.0482(5) Uani 1 1 d . . .
C13 C 0.3517(4) 0.0841(3) 0.59536(10) 0.0711(7) Uani 1 1 d . . .
H13 H 0.3368 -0.0004 0.6033 0.103(3) Uiso 1 1 calc R . .
C14 C 0.2473(5) 0.1364(4) 0.54917(12) 0.0906(9) Uani 1 1 d . . .
H14 H 0.1637 0.0864 0.5267 0.103(3) Uiso 1 1 calc R . .
C15 C 0.2675(5) 0.2605(3) 0.53695(11) 0.0824(8) Uani 1 1 d . . .
H15 H 0.1987 0.2949 0.5061 0.103(3) Uiso 1 1 calc R . .
C16 C 0.3894(5) 0.3338(3) 0.57037(10) 0.0716(7) Uani 1 1 d . . .
H16 H 0.4032 0.4183 0.5623 0.103(3) Uiso 1 1 calc R . .
C17 C 0.4924(4) 0.2827(2) 0.61615(9) 0.0594(6) Uani 1 1 d . . .
H17 H 0.5741 0.3337 0.6387 0.103(3) Uiso 1 1 calc R . .
