(2<i>E</i>,5<i>E</i>)-2,5-Bis(4-hydroxy-3-methoxybenzylidene)cyclopentanone ethanol monosolvate
Da'i, Muhammad; Yanuar, Arry; Meiyanto, Edy; Jenie, Umar Anggara; Supardjan, Amir Margono; Acta Crystallographica Section E 69 (2013) o530–; doi:10.1107/S1600536813005229

data_2237688
_publ_section_title
;
 (2<i>E</i>,5<i>E</i>)-2,5-Bis(4-hydroxy-3-methoxybenzylidene)cyclopentanone
 ethanol monosolvate
;
_journal_coeditor_code           QK2050
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o530
_journal_paper_doi               10.1107/S1600536813005229
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C21 H20 O5, C2 H6 O'
_chemical_formula_moiety         'C21 H20 O5, C2 H6 O'
_chemical_formula_sum            'C23 H26 O6'
_chemical_formula_weight         398.45
_chemical_name_systematic
;
(2<i>E</i>,5<i>E</i>)-2,5-Bis(4-hydroxy-3-methoxybenzylidene)cyclopentanone
ethanol monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.527(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.880(4)
_cell_length_b                   17.050(5)
_cell_length_c                   13.950(5)
_cell_measurement_reflns_used    7488
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      3.00
_cell_volume                     2053.5(13)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2006)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2008 (Burla <i>et al.</i>, 2007)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1194
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16083
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848.00
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1752
_refine_ls_R_factor_gt           0.0698
_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^)+(0.0566P)^2^+0.4936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                1748
_reflns_number_total             3720
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            qk2050.cif
_cod_data_source_block           I
_cod_original_cell_volume        2053.4(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2237688
_cod_database_fobs_code          2237688