Hexyl (<i>E</i>)-3-(3,4-dihydroxyphenyl)acrylate
Wang, Jun; Gu, Shuang-Shuang; Li, Jing; Wu, Fu-An; Acta Crystallographica Section E 68 (2012) o78–; doi:10.1107/S1600536811051671

data_2233074
_publ_section_title
;
 Hexyl (<i>E</i>)-3-(3,4-dihydroxyphenyl)acrylate
;
_journal_coeditor_code           AA2034
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o78
_journal_paper_doi               10.1107/S1600536811051671
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H20 O4'
_chemical_formula_moiety         'C15 H20 O4'
_chemical_formula_sum            'C15 H20 O4'
_chemical_formula_weight         264.31
_chemical_name_systematic
;
Hexyl (<i>E</i>)-3-(3,4-dihydroxyphenyl)acrylate
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
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_cell_angle_beta                 92.76(3)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     710.6(3)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
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_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
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_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2
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_exptl_absorpt_correction_T_min  0.9825
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_number_reflns         2608
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_refine_ls_R_factor_all          0.1112
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_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^)+(0.0850P)^2^+0.0960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
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_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            aa2034.cif
_cod_data_source_block           I
_cod_original_cell_volume        710.6(2)
_cod_database_code               2233074
_cod_database_fobs_code          2233074