Methyl 3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propanoate
Goswami, Shailesh K.; Hanton, Lyall R.; McAdam, C. John; Moratti, Stephen C.; Simpson, Jim; IUCrData 2 (2017) x170500–; doi:10.1107/S2414314617005004

data_1546637
_publ_section_title
;
 Methyl 3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propanoate
;
_journal_coeditor_code           LH4018
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x170500
_journal_paper_doi               10.1107/S2414314617005004
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C15 H22 O4'
_chemical_formula_moiety         'C15 H22 O4'
_chemical_formula_sum            'C15 H22 O4'
_chemical_formula_weight         266.32
_chemical_name_systematic
;
Methyl 3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propanoate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.936(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7453(13)
_cell_length_b                   8.6888(10)
_cell_length_c                   9.2511(11)
_cell_measurement_reflns_used    1870
_cell_measurement_temperature    92(2)
_cell_measurement_theta_max      22.94
_cell_measurement_theta_min      2.34
_cell_volume                     699.19(16)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
<i>SHELXL2014/7</i> (Sheldrick, 2015), enCIFer (Allen <i>et al.</i>,
2004),
PLATON (Spek, 2009),  publCIF (Westrip 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015) and
<i>TITAN</i> (Hunter & Simpson, 1999)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008) and <i>TITAN</i> (Hunter & Simpson,
1999)
;
_diffrn_ambient_temperature      92(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5680
_diffrn_reflns_theta_full        22.979
_diffrn_reflns_theta_max         22.979
_diffrn_reflns_theta_min         3.314
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.201
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 713 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
Parsons <i>et al.</i> (2013)
;
_refine_ls_abs_structure_Flack   0.4(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         1929
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+0.2556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                1781
_reflns_number_total             1929
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh4018sup1.cif
_cod_data_source_block           I
_cod_database_code               1546637
_cod_database_fobs_code          1546637
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.994
_shelx_hkl_checksum              67975
_shelx_res_checksum              4048