(2<i>S</i>)-1-(4-Bromophenyl)-2-hydroxy-2-[(2<i>S</i>,5<i>R</i>)-5-(1-hydroxy-1-methylethyl)-tetrahydrofuran-2-yl]ethanone
Coles, Simon J.; Hursthouse, Michael B.; Acta Crystallographica Section E 57 (2001) o1061–o1062; doi:10.1107/S1600536801017020

data_2200668
_publ_section_title
(2<i>S</i>)-1-(4-Bromophenyl)-2-hydroxy-2-[(2<i>S</i>,5<i>R</i>)-5-(1-hydroxy-1-methylethyl)-tetrahydrofuran-2-yl]ethanone
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1061
_journal_page_last               o1062
_journal_paper_doi               10.1107/S1600536801017020
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C15 H19 Br O4'
_chemical_formula_moiety         'C15 H19 Br O4'
_chemical_formula_sum            'C15 H19 Br O4'
_chemical_formula_weight         343.21
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7184(15)
_cell_length_b                   7.8674(16)
_cell_length_c                   25.374(5)
_cell_measurement_reflns_used    1626
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1540.8(5)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_measured_fraction_theta_full .691
_diffrn_measured_fraction_theta_max .691
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0566
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            2895
_diffrn_reflns_theta_full        27.37
_diffrn_reflns_theta_max         27.37
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    2.678
_exptl_absorpt_correction_T_max  .8778
_exptl_absorpt_correction_T_min  .5005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.48
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .05
_refine_diff_density_max         .504
_refine_diff_density_min         -.395
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .00(3)
_refine_ls_extinction_coef       .013(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         1851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_gt           .0691
_refine_ls_shift/su_max          .015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0957P)^2^+0.1591P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1931
_reflns_number_gt                1051
_reflns_number_total             1851
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6067.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               2200668
_cod_database_fobs_code          2200668