7-Hydroxy-5-methoxy-6,8-dimethylflavanone: a natural flavonoid
Dacunha-Marinho, Bruno; Martínez, Ana; Estévez, Ramón J.; Acta Crystallographica Section C 64 (2008) o353–o356; doi:10.1107/S0108270108014959

data_2016651
_publ_section_title
;
 7-Hydroxy-5-methoxy-6,8-dimethylflavanone: a natural flavonoid
;
_journal_coeditor_code           SQ3134
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o353
_journal_page_last               o356
_journal_paper_doi               10.1107/S0108270108014959
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C18 H18 O4'
_chemical_formula_moiety         'C18 H18 O4'
_chemical_formula_sum            'C18 H18 O4'
_chemical_formula_weight         298.32
_chemical_name_common
;
7-Hydroxy-5-methoxy-6,8-dimethylflavanone
;
_chemical_name_systematic
;
(2S)-7-hydroxy-5-methoxy-6,8-dimethyl-2-phenyl-3,4-dihydrochromen-4(2H)-one
;
_space_group_IT_number           14
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_cell_angle_alpha                90
_cell_angle_beta                 105.009(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6503(5)
_cell_length_b                   17.1770(5)
_cell_length_c                   7.1379(3)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.7
_cell_measurement_theta_min      2.9
_cell_volume                     1498.11(10)
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'APEX2 (Bruker, 2007)'
_computing_molecular_graphics
;ORTEP-3 for Windows (Farrugia, 1997) and
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
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_computing_structure_solution    'SIR97  (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_av_R_equivalents  0.0909
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_diffrn_reflns_limit_k_max       21
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         26.46
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_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
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_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+2.1395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1698
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_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016651
_cod_database_fobs_code          2016651