#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:17:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178378 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/00/4020066.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_4020066
loop_
_publ_author_name
'Narayan S. Karunjule'
'Shankar D. Markad'
'Tarun Sharma'
'Sushma G. Sabharwal'
'Vedavati G. Puranik'
'Dilip D. Dhavale'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1356
_journal_page_last               1363
_journal_paper_doi               10.1021/jo048176x
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C32 H37 N O8 S'
_chemical_formula_sum            'C32 H37 N O8 S'
_chemical_formula_weight         595.69
_chemical_name_common            Isoxazolidine
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.045(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.0773(14)
_cell_length_b                   18.504(4)
_cell_length_c                   13.822(3)
_cell_measurement_reflns_used    1405
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.48
_cell_measurement_theta_min      2.63
_cell_volume                     1539.0(6)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ' Bruker Smart APEX'
_diffrn_measurement_device_type  ' CCD Area Detector'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7760
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_correction_T_min  0.8995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(10)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         4090
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0471
_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)+(0.0397P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                2584
_reflns_number_total             4090
_reflns_threshold_expression     >2sigma(I)
_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 
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4020066
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
S S 0.94836(19) 0.79249(7) 0.46988(10) 0.0865(4) Uani 1 1 d . . .
O1 O 1.0759(5) 0.96107(14) -0.1181(2) 0.0788(8) Uani 1 1 d . . .
O2 O 0.9341(4) 0.85266(13) -0.16376(19) 0.0691(7) Uani 1 1 d . . .
O3 O 1.0793(4) 0.77657(12) 0.07547(17) 0.0626(7) Uani 1 1 d . . .
O4 O 1.0698(4) 0.93200(13) 0.0427(2) 0.0676(7) Uani 1 1 d . . .
O5 O 0.6239(5) 0.93046(14) 0.2614(2) 0.0806(8) Uani 1 1 d . . .
O6 O 0.8360(4) 0.80628(14) 0.36389(18) 0.0719(7) Uani 1 1 d . . .
O7 O 0.8589(6) 0.8404(2) 0.5334(3) 0.1162(11) Uani 1 1 d . . .
O8 O 1.1786(4) 0.7931(2) 0.4628(3) 0.1224(12) Uani 1 1 d . . .
N N 0.7009(5) 0.94983(17) 0.1693(2) 0.0607(8) Uani 1 1 d . . .
C1 C 1.1612(6) 0.9150(2) -0.0413(3) 0.0641(11) Uani 1 1 d . . .
H1 H 1.3240 0.9165 -0.0296 0.077 Uiso 1 1 calc R . .
C2 C 1.0756(5) 0.84000(19) -0.0757(3) 0.0568(10) Uani 1 1 d . . .
H2 H 1.1963 0.8064 -0.0838 0.068 Uiso 1 1 calc R . .
C3 C 0.9434(5) 0.8165(2) 0.0027(3) 0.0570(9) Uani 1 1 d . . .
H3 H 0.8119 0.7888 -0.0247 0.068 Uiso 1 1 calc R . .
C4 C 0.8793(6) 0.8869(2) 0.0463(3) 0.0571(9) Uani 1 1 d . . .
H4 H 0.7531 0.9075 0.0033 0.069 Uiso 1 1 calc R . .
C5 C 0.8233(6) 0.88501(19) 0.1479(3) 0.0567(9) Uani 1 1 d . . .
H5 H 0.9589 0.8801 0.1950 0.068 Uiso 1 1 calc R . .
C6 C 0.6574(6) 0.8268(2) 0.1651(3) 0.0681(11) Uani 1 1 d . . .
H6A H 0.7315 0.7814 0.1833 0.082 Uiso 1 1 calc R . .
H6B H 0.5491 0.8194 0.1074 0.082 Uiso 1 1 calc R . .
C7 C 0.5482(6) 0.8574(2) 0.2490(3) 0.0695(11) Uani 1 1 d . . .
H7 H 0.3868 0.8577 0.2297 0.083 Uiso 1 1 calc R . .
C8 C 0.5991(6) 0.8206(2) 0.3452(3) 0.0735(11) Uani 1 1 d . . .
H8A H 0.5555 0.8511 0.3963 0.088 Uiso 1 1 calc R . .
H8B H 0.5170 0.7756 0.3444 0.088 Uiso 1 1 calc R . .
C9 C 0.8696(7) 0.7050(3) 0.4964(3) 0.0683(11) Uani 1 1 d . . .
C10 C 0.6837(7) 0.6926(3) 0.5406(3) 0.0735(12) Uani 1 1 d . . .
H10 H 0.5982 0.7312 0.5570 0.088 Uiso 1 1 calc R . .
C11 C 0.6252(7) 0.6233(3) 0.5603(3) 0.0782(13) Uani 1 1 d . . .
H11 H 0.5008 0.6155 0.5912 0.094 Uiso 1 1 calc R . .
C12 C 0.7446(9) 0.5652(3) 0.5358(3) 0.0856(13) Uani 1 1 d . . .
C13 C 0.9320(8) 0.5780(3) 0.4949(3) 0.0940(14) Uani 1 1 d . . .
H13 H 1.0196 0.5392 0.4807 0.113 Uiso 1 1 calc R . .
C14 C 0.9949(7) 0.6478(3) 0.4739(3) 0.0890(14) Uani 1 1 d . . .
H14 H 1.1217 0.6555 0.4447 0.107 Uiso 1 1 calc R . .
C15 C 0.6768(10) 0.4895(3) 0.5565(4) 0.129(2) Uani 1 1 d . . .
H15A H 0.5882 0.4699 0.4996 0.193 Uiso 1 1 calc R . .
H15B H 0.5917 0.4899 0.6100 0.193 Uiso 1 1 calc R . .
H15C H 0.8070 0.4603 0.5732 0.193 Uiso 1 1 calc R . .
C16 C 0.8356(6) 1.0134(2) 0.1941(3) 0.0695(11) Uani 1 1 d . . .
H16A H 0.9291 1.0213 0.1436 0.083 Uiso 1 1 calc R . .
H16B H 0.9324 1.0045 0.2549 0.083 Uiso 1 1 calc R . .
C17 C 0.7035(6) 1.0806(2) 0.2050(3) 0.0571(9) Uani 1 1 d . . .
C18 C 0.4823(7) 1.0856(2) 0.1678(3) 0.0711(11) Uani 1 1 d . . .
H18 H 0.4072 1.0454 0.1393 0.085 Uiso 1 1 calc R . .
C19 C 0.8075(7) 1.1395(2) 0.2502(3) 0.0735(11) Uani 1 1 d . . .
H19 H 0.9554 1.1359 0.2783 0.088 Uiso 1 1 calc R . .
C20 C 0.3708(8) 1.1510(3) 0.1729(3) 0.0866(13) Uani 1 1 d . . .
H20 H 0.2216 1.1547 0.1469 0.104 Uiso 1 1 calc R . .
C21 C 0.6976(10) 1.2037(3) 0.2548(4) 0.0912(14) Uani 1 1 d . . .
H21 H 0.7715 1.2436 0.2846 0.109 Uiso 1 1 calc R . .
C22 C 0.4794(10) 1.2089(3) 0.2156(4) 0.0927(15) Uani 1 1 d . . .
H22 H 0.4050 1.2526 0.2184 0.111 Uiso 1 1 calc R . .
C23 C 1.0853(7) 0.7020(2) 0.0533(3) 0.0762(12) Uani 1 1 d . . .
H23A H 1.1138 0.6957 -0.0135 0.091 Uiso 1 1 calc R . .
H23B H 0.9428 0.6802 0.0593 0.091 Uiso 1 1 calc R . .
C24 C 1.2627(6) 0.66596(19) 0.1212(3) 0.0586(10) Uani 1 1 d . . .
C25 C 1.2659(7) 0.6680(2) 0.2187(3) 0.0734(12) Uani 1 1 d . . .
H25 H 1.1505 0.6907 0.2445 0.088 Uiso 1 1 calc R . .
C26 C 1.4333(11) 0.6379(3) 0.2798(4) 0.0956(15) Uani 1 1 d . . .
H26 H 1.4313 0.6400 0.3469 0.115 Uiso 1 1 calc R . .
C27 C 1.6026(11) 0.6047(3) 0.2452(6) 0.111(2) Uani 1 1 d . . .
H27 H 1.7179 0.5847 0.2881 0.133 Uiso 1 1 calc R . .
C28 C 1.6050(9) 0.6006(3) 0.1487(7) 0.1102(19) Uani 1 1 d . . .
H28 H 1.7201 0.5767 0.1242 0.132 Uiso 1 1 calc R . .
C29 C 1.4344(9) 0.6323(2) 0.0851(4) 0.0875(13) Uani 1 1 d . . .
H29 H 1.4372 0.6307 0.0181 0.105 Uiso 1 1 calc R . .
C30 C 1.0002(6) 0.9197(2) -0.2025(3) 0.0667(11) Uani 1 1 d . . .
C31 C 0.8021(8) 0.9550(3) -0.2576(4) 0.1063(16) Uani 1 1 d . . .
H31A H 0.7390 0.9240 -0.3099 0.159 Uiso 1 1 calc R . .
H31B H 0.8450 1.0000 -0.2841 0.159 Uiso 1 1 calc R . .
H31C H 0.6941 0.9639 -0.2146 0.159 Uiso 1 1 calc R . .
C32 C 1.1847(7) 0.9078(2) -0.2629(3) 0.0845(13) Uani 1 1 d . . .
H32A H 1.3024 0.8810 -0.2255 0.127 Uiso 1 1 calc R . .
H32B H 1.2405 0.9537 -0.2810 0.127 Uiso 1 1 calc R . .
H32C H 1.1289 0.8812 -0.3208 0.127 Uiso 1 1 calc R . .
