2,5-Dimethoxy-3,4,6-trimethylbenzaldehyde
Wickramasinhage, Ravindra; McAdam, C. John; Simpson, Jim; IUCrData 1 (2016) x160307–; doi:10.1107/S2414314616003072

data_1542755
_publ_section_title
;
 2,5-Dimethoxy-3,4,6-trimethylbenzaldehyde
;
_journal_coeditor_code           HG4003
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x160307
_journal_paper_doi               10.1107/S2414314616003072
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C12 H16 O3'
_chemical_formula_moiety         'C12 H16 O3'
_chemical_formula_sum            'C12 H16 O3'
_chemical_formula_weight         208.25
_chemical_name_systematic
;
2,5-Dimethoxy-3,4,6-trimethylbenzaldehyde
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 98.515(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.5856(3)
_cell_length_b                   14.2281(9)
_cell_length_c                   8.3312(4)
_cell_measurement_reflns_used    1932
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.2190
_cell_measurement_theta_min      6.1440
_cell_volume                     537.57(6)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b), enCIFer (Allen <i>et al.</i>,
2004),
PLATON (Spek, 2009),  publCIF (Westrip, 2010) and WinGX
(Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b) and <i>TITAN2000</i> (Hunter & Simpson,
1999)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4051
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.759
_diffrn_reflns_theta_min         6.207
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0763P)^2^+0.4967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.1864
_reflns_number_gt                907
_reflns_number_total             1068
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg4003sup1.cif
_cod_data_source_block           I
_cod_database_code               1542755
_cod_database_fobs_code          1542755
_shelx_estimated_absorpt_t_min   0.744
_shelx_estimated_absorpt_t_max   0.957
_shelx_hkl_checksum              12391
_shelx_res_checksum              49193