(4<i>R</i>,5<i>R</i>)-Bis(hydroxydimethylmethyl)-2,2-dimethyl-1,3-dioxolane
Grant A. Boyle; Hendrik G. Kruger; Glenn E. M. Maguire; Melanie Rademeyer; Acta Crystallographica Section E 62 (2006) o4339–o4341; doi:10.1107/S1600536806035136

data_2210597
_publ_section_title
;
 (4<i>R</i>,5<i>R</i>)-Bis(hydroxydimethylmethyl)-2,2-dimethyl-1,3-dioxolane
;
_journal_coeditor_code           FL2050
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4339
_journal_page_last               o4341
_journal_paper_doi               10.1107/S1600536806035136
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C11 H22 O4'
_chemical_formula_moiety         'C11 H22 O4'
_chemical_formula_sum            'C11 H22 O4'
_chemical_formula_weight         218.29
_chemical_name_systematic
;
2-[5-(Hydroxy-1-methylethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.24(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.521(3)
_cell_length_b                   9.072(4)
_cell_length_c                   12.535(3)
_cell_measurement_reflns_used    563
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     1244.3(7)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'MERCURY (Bruno <i>et al.</i>,  2002)'
_computing_publication_material
'PLATON (Spek, 2000) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Oxford Excalibur2'
_diffrn_measurement_method       \w-2\q
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12554
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.87
_diffrn_reflns_theta_min         4.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4144
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0460
_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/[\s^2^(Fo^2^)+(0.0883P)^2^+0.0449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                3688
_reflns_number_total             4144
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2050.cif
_cod_data_source_block           I
_cod_original_cell_volume        1244.4(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2210597
_cod_database_fobs_code          2210597