Crystal structure of (<i>E</i>)-3-(2-hydroxy-4-methylphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
Jumaah, Maadh; Kwong, Huey Chong; Khairuddean, Melati; Acta Crystallographica Section E 75 (2019) 1379–1382; doi:10.1107/S2056989019011289

data_2243076
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-3-(2-hydroxy-4-methylphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
;
_journal_coeditor_code           JJ2214
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1379
_journal_page_last               1382
_journal_paper_doi               10.1107/S2056989019011289
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C19 H20 O5'
_chemical_formula_moiety         'C19 H20 O5'
_chemical_formula_sum            'C19 H20 O5'
_chemical_formula_weight         328.35
_chemical_name_systematic
(<i>E</i>)-3-(2-Hydroxy-4-methylphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                100.3650(10)
_cell_angle_beta                 99.4330(10)
_cell_angle_gamma                104.9840(10)
_cell_formula_units_Z            2
_cell_length_a                   6.8072(3)
_cell_length_b                   8.5792(4)
_cell_length_c                   15.8010(7)
_cell_measurement_reflns_used    6606
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.53
_cell_volume                     855.09(7)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXL2013 (Sheldrick, 2015) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33448
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.116
_diffrn_reflns_theta_min         1.343
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9497
_exptl_absorpt_correction_T_min  0.9079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       Block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.572
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.212
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         5018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0776P)^2^+0.1331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1706
_reflns_number_gt                3199
_reflns_number_total             5018
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jj2214sup1.cif
_cod_data_source_block           I
_cod_database_code               2243076
_cod_database_fobs_code          2243076
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.981
_shelx_hkl_checksum              19347
_shelx_res_checksum              61908