(8a<i>R</i>,S<i>S</i>)-Dimethyl 3,5,6,7,8,8a-hexahydro-4-{[(1<i>S</i>)-<i>exo</i>-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-1-yl]methylsulfinyl}-1,2-naphthalenedicarboxylate
Bruno, Giuseppe; Rotondo, Archimede; Nicoló, Francesco; Aversa, Maria Chiara; Barattucci, Anna; Bonaccorsi, Paola; Giannetto, Placido; Acta Crystallographica Section E 60 (2004) o733–o735; doi:10.1107/S1600536804007366

data_2203633
_publ_section_title
;(8a<i>R</i>,S<i>S</i>)-Dimethyl
 3,5,6,7,8,8a-hexahydro-4-{[(1<i>S</i>)-<i>exo</i>-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-1-yl]methylsulfinyl}-1,2-naphthalenedicarboxylate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o733
_journal_page_last               o735
_journal_paper_doi               10.1107/S1600536804007366
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C24 H34 O6 S'
_chemical_formula_moiety         'C24 H34 O6 S'
_chemical_formula_sum            'C24 H34 O6 S'
_chemical_formula_weight         450.57
_chemical_name_systematic
;(8aR,SS)-Dimethyl
 3,5,6,7,8,8a-hexahydro-4-{[(1S)-exo-2-hydroxy-7,7-
dimethylbicyclo[2.2.1]heptan-1-yl]methylsulfinyl}-1,2-naphthalenedicarboxylate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                84.539(8)
_cell_angle_beta                 74.277(6)
_cell_angle_gamma                78.323(7)
_cell_formula_units_Z            1
_cell_length_a                   6.8037(6)
_cell_length_b                   7.7391(8)
_cell_length_c                   11.9131(9)
_cell_measurement_reflns_used    62
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.97
_cell_measurement_theta_min      5.11
_cell_volume                     590.77(9)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1989)'
_computing_data_reduction        'XPREPW (Bruker, 1997)'
_computing_molecular_graphics
'XPW (Bruker, 1997) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'PARST97 (Nardelli, 1995) and WinGX (PC Version 1.6.4.05; Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.008
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2643
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             242
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.227
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.05(10)
_refine_ls_extinction_coef       0.019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         2642
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0439P)^2^+0.1716P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                2244
_reflns_number_total             2642
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6310.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               2203633
_cod_database_fobs_code          2203633