Crystal structures of three 3,4,5-trimethoxybenzamide-based derivatives
Gomes, Ligia R.; Low, John Nicolson; Oliveira, Catarina; Cagide, Fernando; Borges, Fernanda; Acta Crystallographica Section E 72 (2016) 675–682; doi:10.1107/S2056989016005958

data_2241664
_publ_section_title
;
 Crystal structures of three 3,4,5-trimethoxybenzamide-based derivatives
;
_journal_coeditor_code           HB7575
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              675
_journal_page_last               682
_journal_paper_doi               10.1107/S2056989016005958
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C20 H33 N O6'
_chemical_formula_moiety         'C20 H33 N O6'
_chemical_formula_sum            'C20 H33 N O6'
_chemical_formula_weight         383.47
_chemical_name_systematic
;
<i>N</i>-(6,6-Diethoxyhexyl)-3,4,5-trimethoxybenzamide
;
_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   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.851(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.6345(18)
_cell_length_b                   8.4646(5)
_cell_length_c                   10.0598(7)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.3
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_computing_cell_refinement
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2012)
;
_computing_data_collection
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<i>CrystalClear-SM Expert</i> (Rigaku, 2012)
;
_computing_data_reduction
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2012)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
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OSCAIL (McArdle <i>et al.</i>,  2004),
SHELXL2014 (Sheldrick, 2015b) and
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
OSCAIL (McArdle <i>et al.</i>,  2004),
<i>ShelXle</i> (H\"ubschle <i>et al.</i>,  2011) and
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
OSCAIL (McArdle <i>et al.</i>,  2004) and
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 22.2222
_diffrn_measured_fraction_theta_full 0.983
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_diffrn_measurement_device
;
AFC11 (Right): Eulerian 3 circle
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_diffrn_measurement_device_type
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Rigaku Saturn944+
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_diffrn_measurement_method       'profile data from \w-scans'
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_h_max       28
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_diffrn_reflns_limit_k_max       10
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_diffrn_reflns_theta_max         68.204
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_exptl_absorpt_correction_T_max  1.000
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_exptl_absorpt_process_details
;
(<i>CrystalClear-SM Expert</i>; Rigaku, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       needle
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+0.7040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0950
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.589
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_shelx_hkl_checksum              44785
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