#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/75/2007534.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2007534
loop_
_publ_author_name
'Berger, Bernd'
'Bolte, Michael'
_publ_section_title
(2R,3S)-3-Phenyl-2-[(2S,4S)-4-phenyl-3-tosyl-1,3-oxazolidin-2-yl]cyclopentanone
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1106
_journal_page_last               1107
_journal_paper_doi               10.1107/S0108270198002169
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C27 H27 N O4 S'
_chemical_formula_sum            'C27 H27 N O4 S'
_chemical_formula_weight         461.56
_chemical_name_systematic
;
(2R,3S)-3-Phenyl-2-[(2S,4S)-4-phenyl-3-tosyl-1,3-oxazolidin-2-yl]
cyclopentanone
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.783(2)
_cell_length_b                   11.9100(10)
_cell_length_c                   10.395(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      30
_cell_volume                     1195.9(4)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (Enraf-Nonius, 1985)'
_computing_data_reduction        SDP
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD4 4-circle'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.012
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3009
_diffrn_reflns_theta_max         59.90
_diffrn_reflns_theta_min         4.31
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  92
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.472
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type
'empirical, measuring nine \y scans (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.224
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.004(17)
_refine_ls_extinction_coef       0.0102(6)
_refine_ls_extinction_method     SHELXL96
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.073
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         2837
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_restrained_S_obs      1.073
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_obs          .032
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0557P)²+0.2002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.086
_refine_ls_wR_factor_obs         .086
_reflns_number_observed          2813
_reflns_number_total             2837
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1271.cif
_cod_data_source_block           hobb1
_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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.2002P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.2002P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2007534
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
O1 .6660(3) .5594(2) .89540(19) .0877(8) Uani d . 1 . O
C2 .5644(3) .5954(2) .7941(2) .0542(6) Uani d . 1 . C
H2 .4749 .5681 .8121 .065 Uiso calc R 1 . H
N3 .59454(19) .53696(17) .67419(18) .0490(5) Uani d . 1 . N
C4 .7002(3) .4486(2) .7161(2) .0544(6) Uani d . 1 . C
H4 .6531 .3782 .7306 .065 Uiso calc R 1 . H
C5 .7669(3) .4965(3) .8473(2) .0671(7) Uani d . 1 . C
H5A .7995 .4362 .9071 .080 Uiso calc R 1 . H
H5B .8451 .5437 .8365 .080 Uiso calc R 1 . H
C21 .5559(2) .7214(2) .7834(2) .0483(5) Uani d . 1 . C
H21 .4855 .7397 .7084 .058 Uiso calc R 1 . H
C22 .6871(3) .7846(2) .7678(3) .0578(7) Uani d . 1 . C
O221 .7793(2) .7517(2) .7143(2) .0871(7) Uani d . 1 . O
C23 .6844(3) .8983(3) .8330(3) .0712(8) Uani d . 1 . C
H23A .7618 .9058 .9034 .085 Uiso calc R 1 . H
H23B .6892 .9582 .7707 .085 Uiso calc R 1 . H
C24 .5487(3) .9024(3) .8849(3) .0673(7) Uani d . 1 . C
H24A .4775 .9383 .8230 .081 Uiso calc R 1 . H
H24B .5587 .9430 .9668 .081 Uiso calc R 1 . H
C25 .5130(3) .7777(2) .9044(2) .0534(6) Uani d . 1 . C
H25 .5756 .7502 .9809 .064 Uiso calc R 1 . H
C251 .3679(3) .7546(2) .9262(2) .0546(6) Uani d . 1 . C
C252 .3409(3) .7059(3) 1.0405(3) .0677(7) Uani d . 1 . C
H252 .4145 .6871 1.1049 .081 Uiso calc R 1 . H
C253 .2076(3) .6845(3) 1.0611(3) .0809(9) Uani d . 1 . C
H253 .1921 .6522 1.1389 .097 Uiso calc R 1 . H
C254 .0981(3) .7110(4) .9667(4) .0885(10) Uani d . 1 . C
H254 .0081 .6959 .9799 .106 Uiso calc R 1 . H
C255 .1217(3) .7598(4) .8532(3) .0959(14) Uani d . 1 . C
H255 .0476 .7796 .7898 .115 Uiso calc R 1 . H
C256 .2555(3) .7794(4) .8328(3) .0779(10) Uani d . 1 . C
H256 .2703 .8103 .7540 .094 Uiso calc R 1 . H
S3 .45966(6) .49993(6) .56744(5) .05259(19) Uani d . 1 . S
O31 .3701(2) .59522(18) .55177(19) .0710(6) Uani d . 1 . O
O32 .51322(19) .45479(18) .45847(15) .0662(5) Uani d . 1 . O
C31 .3736(2) .3910(2) .6370(2) .0501(6) Uani d . 1 . C
C32 .2774(3) .4151(3) .7170(3) .0610(7) Uani d . 1 . C
H32 .2566 .4891 .7348 .073 Uiso calc R 1 . H
C33 .2126(3) .3272(3) .7702(3) .0682(8) Uani d . 1 . C
H33 .1485 .3431 .8249 .082 Uiso calc R 1 . H
C34 .2402(3) .2169(3) .7445(2) .0617(7) Uani d . 1 . C
C341 .1658(4) .1217(4) .8018(3) .0896(11) Uani d . 1 . C
H34A .1947 .1191 .8944 .134 Uiso calc R 1 . H
H34B .1879 .0518 .7640 .134 Uiso calc R 1 . H
H34C .0677 .1340 .7832 .134 Uiso calc R 1 . H
C35 .3354(3) .1948(3) .6638(2) .0618(7) Uani d . 1 . C
H35 .3548 .1207 .6451 .074 Uiso calc R 1 . H
C36 .4025(2) .2798(2) .6103(2) .0557(6) Uani d . 1 . C
H36 .4671 .2632 .5564 .067 Uiso calc R 1 . H
C41 .8012(3) .4277(2) .6238(2) .0563(6) Uani d . 1 . C
C42 .8817(3) .5128(3) .5859(3) .0718(8) Uani d . 1 . C
H42 .8702 .5860 .6136 .086 Uiso calc R 1 . H
C43 .9791(3) .4897(4) .5071(4) .0896(10) Uani d . 1 . C
H43 1.0326 .5475 .4813 .108 Uiso calc R 1 . H
C44 .9973(4) .3819(5) .4667(3) .0932(13) Uani d . 1 . C
H44 1.0651 .3660 .4160 .112 Uiso calc R 1 . H
C45 .9163(4) .2993(4) .5011(4) .0957(12) Uani d . 1 . C
H45 .9265 .2267 .4708 .115 Uiso calc R 1 . H
C46 .8188(4) .3200(3) .5800(3) .0774(9) Uani d . 1 . C
H46 .7648 .2616 .6039 .093 Uiso calc R 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C5 O1 C2 110.7(2) y
O1 C2 N3 106.0(2) y
O1 C2 C21 112.7(2) ?
N3 C2 C21 114.7(2) ?
C4 N3 C2 107.67(18) y
C4 N3 S3 116.96(16) y
C2 N3 S3 116.36(16) y
N3 C4 C41 115.2(2) ?
N3 C4 C5 100.2(2) y
C41 C4 C5 113.7(2) ?
O1 C5 C4 107.1(2) y
C2 C21 C22 117.7(2) ?
C2 C21 C25 113.1(2) ?
C22 C21 C25 102.4(2) ?
O221 C22 C23 124.6(3) ?
O221 C22 C21 126.7(3) ?
C23 C22 C21 108.7(2) ?
C24 C23 C22 105.5(2) ?
C23 C24 C25 104.2(2) ?
C251 C25 C21 115.5(2) ?
C251 C25 C24 115.8(2) ?
C21 C25 C24 102.4(2) ?
C256 C251 C252 117.0(3) ?
C256 C251 C25 121.6(2) ?
C252 C251 C25 121.4(2) ?
C253 C252 C251 121.6(3) ?
C254 C253 C252 119.9(3) ?
C255 C254 C253 119.7(3) ?
C254 C255 C256 119.9(3) ?
C255 C256 C251 121.8(3) ?
O32 S3 O31 120.33(12) y
O32 S3 N3 106.30(10) y
O31 S3 N3 106.04(12) y
O32 S3 C31 107.92(12) y
O31 S3 C31 107.91(12) y
N3 S3 C31 107.77(10) y
C32 C31 C36 119.8(3) ?
C32 C31 S3 120.6(2) ?
C36 C31 S3 119.58(19) ?
C31 C32 C33 118.8(3) ?
C34 C33 C32 121.9(2) ?
C35 C34 C33 118.3(3) ?
C35 C34 C341 120.7(3) ?
C33 C34 C341 121.0(3) ?
C36 C35 C34 121.4(3) ?
C35 C36 C31 119.8(2) ?
C42 C41 C46 118.8(3) ?
C42 C41 C4 121.5(3) ?
C46 C41 C4 119.6(3) ?
C43 C42 C41 120.2(4) ?
C44 C43 C42 120.3(4) ?
C45 C44 C43 119.5(3) ?
C44 C45 C46 121.4(4) ?
C45 C46 C41 119.8(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C5 . 1.394(4) y
O1 C2 . 1.396(3) y
C2 N3 . 1.497(3) y
C2 C21 . 1.506(4) ?
N3 C4 . 1.491(3) y
N3 S3 . 1.6441(19) y
C4 C41 . 1.503(4) ?
C4 C5 . 1.525(3) y
C21 C22 . 1.519(4) ?
C21 C25 . 1.541(3) ?
C22 O221 . 1.199(3) ?
C22 C23 . 1.516(4) ?
C23 C24 . 1.511(4) ?
C24 C25 . 1.547(4) ?
C25 C251 . 1.498(4) ?
C251 C256 . 1.379(4) ?
C251 C252 . 1.385(4) ?
C252 C253 . 1.378(4) ?
C253 C254 . 1.370(5) ?
C254 C255 . 1.367(5) ?
C255 C256 . 1.378(4) ?
S3 O32 . 1.4264(19) y
S3 O31 . 1.427(2) y
S3 C31 . 1.762(3) y
C31 C32 . 1.381(3) ?
C31 C36 . 1.391(4) ?
C32 C33 . 1.384(4) ?
C33 C34 . 1.376(5) ?
C34 C35 . 1.374(4) ?
C34 C341 . 1.519(5) ?
C35 C36 . 1.371(4) ?
C41 C42 . 1.379(4) ?
C41 C46 . 1.381(4) ?
C42 C43 . 1.379(4) ?
C43 C44 . 1.372(7) ?
C44 C45 . 1.347(6) ?
C45 C46 . 1.376(5) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C5 O1 C2 N3 8.2(3) y
C5 O1 C2 C21 -118.1(3) ?
O1 C2 N3 C4 11.2(3) y
C21 C2 N3 C4 136.3(2) ?
O1 C2 N3 S3 144.8(2) ?
C21 C2 N3 S3 -90.2(2) ?
C2 N3 C4 C41 -146.1(2) ?
S3 N3 C4 C41 80.7(2) ?
C2 N3 C4 C5 -23.7(3) y
S3 N3 C4 C5 -156.96(18) ?
C2 O1 C5 C4 -24.1(4) y
N3 C4 C5 O1 28.9(3) y
C41 C4 C5 O1 152.3(2) ?
O1 C2 C21 C22 55.9(3) ?
N3 C2 C21 C22 -65.5(3) ?
O1 C2 C21 C25 -63.4(3) ?
N3 C2 C21 C25 175.25(19) ?
C2 C21 C22 O221 31.3(4) ?
C25 C21 C22 O221 156.0(3) ?
C2 C21 C22 C23 -148.1(2) ?
C25 C21 C22 C23 -23.5(3) y
O221 C22 C23 C24 179.4(3) ?
C21 C22 C23 C24 -1.1(3) y
C22 C23 C24 C25 25.4(3) ?
C2 C21 C25 C251 -67.3(3) ?
C22 C21 C25 C251 165.0(2) ?
C2 C21 C25 C24 165.9(2) y
C22 C21 C25 C24 38.3(2) y
C23 C24 C25 C251 -166.5(2) ?
C23 C24 C25 C21 -39.9(3) y
C21 C25 C251 C256 -57.1(4) ?
C24 C25 C251 C256 62.5(4) ?
C21 C25 C251 C252 121.9(3) ?
C24 C25 C251 C252 -118.5(3) ?
C256 C251 C252 C253 -0.9(5) ?
C25 C251 C252 C253 180.0(3) ?
C251 C252 C253 C254 0.4(5) ?
C252 C253 C254 C255 -0.8(6) ?
C253 C254 C255 C256 1.6(7) ?
C254 C255 C256 C251 -2.2(7) ?
C252 C251 C256 C255 1.8(5) ?
C25 C251 C256 C255 -179.1(4) ?
C4 N3 S3 O32 -55.41(19) ?
C2 N3 S3 O32 175.39(18) ?
C4 N3 S3 O31 175.43(17) ?
C2 N3 S3 O31 46.2(2) ?
C4 N3 S3 C31 60.08(19) ?
C2 N3 S3 C31 -69.1(2) ?
O32 S3 C31 C32 -160.29(19) ?
O31 S3 C31 C32 -28.8(2) ?
N3 S3 C31 C32 85.3(2) ?
O32 S3 C31 C36 19.4(2) ?
O31 S3 C31 C36 150.88(19) ?
N3 S3 C31 C36 -95.0(2) ?
C36 C31 C32 C33 0.6(4) ?
S3 C31 C32 C33 -179.68(19) ?
C31 C32 C33 C34 -0.7(4) ?
C32 C33 C34 C35 0.2(4) ?
C32 C33 C34 C341 -178.8(3) ?
C33 C34 C35 C36 0.4(4) ?
C341 C34 C35 C36 179.4(3) ?
C34 C35 C36 C31 -0.4(4) ?
C32 C31 C36 C35 -0.1(4) ?
S3 C31 C36 C35 -179.77(19) ?
N3 C4 C41 C42 56.6(3) ?
C5 C4 C41 C42 -58.1(4) ?
N3 C4 C41 C46 -126.3(3) ?
C5 C4 C41 C46 118.9(3) ?
C46 C41 C42 C43 -0.9(4) ?
C4 C41 C42 C43 176.2(3) ?
C41 C42 C43 C44 -0.5(5) ?
C42 C43 C44 C45 2.1(5) ?
C43 C44 C45 C46 -2.4(6) ?
C44 C45 C46 C41 1.1(5) ?
C42 C41 C46 C45 0.6(4) ?
C4 C41 C46 C45 -176.5(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21185853
