2,4-Bis(methoxymethyl)-1,3,5-trimethylbenzene
Liliana Dobrzańska; Greta Heydenrych; Acta Crystallographica Section E 62 (2006) o4710–o4712; doi:10.1107/S1600536806038074

data_2210657
_publ_section_title
;
 2,4-Bis(methoxymethyl)-1,3,5-trimethylbenzene
;
_journal_coeditor_code           HK2120
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4710
_journal_page_last               o4712
_journal_paper_doi               10.1107/S1600536806038074
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C13 H20 O2'
_chemical_formula_moiety         'C13 H20 O2'
_chemical_formula_sum            'C13 H20 O2'
_chemical_formula_weight         208.29
_chemical_name_common            work
_chemical_name_systematic
;
2,4-Bis(methoxymethyl)-1,3,5-trimethylbenzene
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.253(16)
_cell_length_b                   20.66(2)
_cell_length_c                   8.057(9)
_cell_measurement_reflns_used    428
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.993
_cell_measurement_theta_min      3.063
_cell_volume                     2373(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0839
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3575
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         3.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         747
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+6.8504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1651
_reflns_number_gt                623
_reflns_number_total             747
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2120.cif
_cod_data_source_block           I
_cod_database_code               2210657
_cod_database_fobs_code          2210657