Crystal structure of Dehydrodieugenol B methyl ether, a neolignan from <i>Nectandra leucantha</i> Nees and Mart (Lauraceae)
Grecco, Simone S.; Jerz, Gerold; Lago, Joao Henrique G.; Jones, Peter G.; Acta Crystallographica Section E 74 (2018) 518–521; doi:10.1107/S2056989018003717

data_2242417
_publ_section_title
;
 Crystal structure of Dehydrodieugenol B methyl ether, a neolignan from
 <i>Nectandra leucantha</i> Nees and Mart (Lauraceae)
;
_journal_coeditor_code           HB7741
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              518
_journal_page_last               521
_journal_paper_doi               10.1107/S2056989018003717
_journal_volume                  74
_journal_year                    2018
_chemical_formula_moiety         'C21 H24 O4'
_chemical_formula_sum            'C21 H24 O4'
_chemical_formula_weight         340.40
_chemical_name_common
;
4,5'-Diallyl-2,2',3'-trimethoxydiphenyl ether
;
_chemical_name_systematic
;
1,2-Dimethoxy-3-[3-methoxy-5-(prop-2-en-1-yl)phenoxy]-5-(prop-2-en-1-yl)benzene
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 105.835(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4644(4)
_cell_length_b                   18.1145(4)
_cell_length_c                   8.2720(3)
_cell_measurement_reflns_used    13140
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7000
_cell_measurement_theta_min      2.7850
_cell_volume                     1796.83(10)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
XP (Siemens, 1994)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            46861
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.990
_diffrn_reflns_theta_min         2.249
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         5394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+0.6675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                4749
_reflns_number_total             5394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7741sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1796.82(10)
_cod_database_code               2242417
_cod_database_fobs_code          2242417
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.979
_shelx_hkl_checksum              26802
_shelx_res_checksum              11322