(<i>RS</i>)-2,6-Dimethoxy-4-(2-methoxypropyl)phenol
Meng, Xiang-Gao; Wu, An-Xin; Acta Crystallographica Section E 61 (2005) o3176–o3178; doi:10.1107/S1600536805027790

data_2207085
_publ_section_title
;
 (<i>RS</i>)-2,6-Dimethoxy-4-(2-methoxypropyl)phenol
;
_journal_coeditor_code           WN6371
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3176
_journal_page_last               o3178
_journal_paper_doi               10.1107/S1600536805027790
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C12 H18 O4'
_chemical_formula_moiety         'C12 H18 O4'
_chemical_formula_sum            'C12 H18 O4'
_chemical_formula_weight         226.26
_chemical_name_systematic
;
(RS)-2,6-Dimethoxy-4-(2-methoxypropyl)phenol
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 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                 102.190(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.740(3)
_cell_length_b                   9.405(2)
_cell_length_c                   9.997(2)
_cell_measurement_reflns_used    2536
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.64
_cell_volume                     1262.7(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6654
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         2481
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0571
_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^)+(0.1154P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                1809
_reflns_number_total             2481
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6371.cif
_cod_data_source_block           I
_cod_original_cell_volume        1262.8(5)
_cod_original_sg_symbol_Hall     'p -2yc'
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2207085
_cod_database_fobs_code          2207085