(2<i>S</i>)-1-(4-Fluorophenyl)-2-hydroxy-2-[(2<i>S</i>,5<i>R</i>)-5-(1-hydroxy-1-methylethyl)-tetrahydrofuran-2-yl]ethanone
Light, Mark E.; Hursthouse, Michael B.; Acta Crystallographica Section E 57 (2001) o1196–o1197; doi:10.1107/S1600536801017019

data_2200693
_publ_section_title
(2<i>S</i>)-1-(4-Fluorophenyl)-2-hydroxy-2-[(2<i>S</i>,5<i>R</i>)-5-(1-hydroxy-1-methylethyl)-tetrahydrofuran-2-yl]ethanone
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1196
_journal_page_last               o1197
_journal_paper_doi               10.1107/S1600536801017019
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C15 H19 F O4'
_chemical_formula_moiety         'C15 H19 F O4'
_chemical_formula_sum            'C15 H19 F O4'
_chemical_formula_weight         282.30
_chemical_name_systematic
;
(2S)-1-(4-fluorophenyl)-2-hydroxy-2-[(2S,5R)-5-(1-hydroxy-1-methylethyl)-
tetrahydrofuran-2-yl]ethanone
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.973(2)
_cell_length_b                   12.764(3)
_cell_length_c                   20.721(4)
_cell_measurement_reflns_used    23180
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      3.14
_cell_volume                     2902.2(10)
_computing_cell_refinement
;
SCALEPACK (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)
;
_computing_data_collection       'COLLECT (Hooft, 1998) '
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997), COLLECT and
MAXUS (Mackay et al., 1998)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean '9.091 pixels mm^1^'
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'Nonius Kappa CCD area-detector'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0961
_diffrn_reflns_av_sigmaI/netI    .0880
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23180
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    .101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          .10
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .10
_refine_diff_density_max         .160
_refine_diff_density_min         -.156
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5012
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          .1187
_refine_ls_R_factor_gt           .0487
_refine_ls_shift/su_max          .048
_refine_ls_shift/su_mean         .006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0381P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1128
_reflns_number_gt                2859
_reflns_number_total             5012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            na6099.cif
_cod_data_source_block           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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2200693
_cod_database_fobs_code          2200693