(2-<i>tert</i>-Butyl-5-hydroxymethyl-1,3-dioxan-5-yl)methanol
Vargas, Berenice; Olivas, Amelia; Aguirre, Gerardo; Madrigal, Domingo; Acta Crystallographica Section E 68 (2012) o2049–; doi:10.1107/S160053681202541X

data_2235568
_publ_section_title
;
 (2-<i>tert</i>-Butyl-5-hydroxymethyl-1,3-dioxan-5-yl)methanol
;
_journal_coeditor_code           PK2419
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2049
_journal_paper_doi               10.1107/S160053681202541X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H20 O4'
_chemical_formula_moiety         'C10 H20 O4'
_chemical_formula_sum            'C10 H20 O4'
_chemical_formula_weight         204.26
_chemical_name_systematic
;
(2-<i>tert</i>-Butyl-5-hydroxymethyl-1,3-dioxan-5-yl)methanol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.468(12)
_cell_angle_beta                 87.335(14)
_cell_angle_gamma                62.606(13)
_cell_formula_units_Z            2
_cell_length_a                   5.8337(10)
_cell_length_b                   6.1408(9)
_cell_length_c                   17.941(3)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.47
_cell_measurement_theta_min      5.57
_cell_volume                     564.15(17)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and MERCURY (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_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  0.0130
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3581
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        5.81
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.466
_exptl_absorpt_correction_T_min  0.335
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(XEMP in SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.63
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.415
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         3283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.415
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0535
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.1933
_reflns_number_gt                2593
_reflns_number_total             3283
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2419.cif
_cod_data_source_block           I
_cod_original_cell_volume        564.16(15)
_cod_database_code               2235568
_cod_database_fobs_code          2235568