1-[2-Hydroxy-4-(3-methylbut-2-enyloxy)phenyl]ethan-1-one
Die Cheng; Mo Liu; Deng-Ke Liu; Ying Liu; Chang-Xiao Liu; Acta Crystallographica Section E 63 (2007) o4496–o4496; doi:10.1107/S1600536807053056

data_2215744
_publ_section_title
;
 1-[2-Hydroxy-4-(3-methylbut-2-enyloxy)phenyl]ethan-1-one
;
_journal_coeditor_code           AT2439
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4496
_journal_page_last               o4496
_journal_paper_doi               10.1107/S1600536807053056
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H16 O3'
_chemical_formula_moiety         'C13 H16 O3'
_chemical_formula_sum            'C13 H16 O3'
_chemical_formula_weight         220.26
_chemical_melting_point          315
_chemical_name_systematic
;
1-[2-Hydroxy-4-(3-methylbut-2-enyloxy)phenyl]ethan-1-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                87.357(3)
_cell_angle_beta                 86.416(3)
_cell_angle_gamma                68.734(3)
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_cell_length_a                   9.7647(17)
_cell_length_b                   11.347(2)
_cell_length_c                   11.553(2)
_cell_measurement_reflns_used    1972
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.58
_cell_volume                     1190.2(4)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SAINT (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.9796
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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_refine_ls_goodness_of_fit_ref   1.009
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_refine_ls_number_reflns         4187
_refine_ls_number_restraints     0
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+0.1147P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     I>2\s(I)
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