3-Hydroxy-2-[(2<i>E</i>)-1-(2-hydroxy-6-oxocyclohex-1-en-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-yl]cyclohex-2-en-1-one
Cha, Joo Hwan; Son, Myung Hee; Min, Sun-Joon; Cho, Yong Seo; Lee, Jae Kyun; Acta Crystallographica Section E 67 (2011) o2739–; doi:10.1107/S1600536811038207

data_2231849
_publ_section_title
;
 3-Hydroxy-2-[(2<i>E</i>)-1-(2-hydroxy-6-oxocyclohex-1-en-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-yl]cyclohex-2-en-1-one
;
_journal_coeditor_code           CV5143
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2739
_journal_paper_doi               10.1107/S1600536811038207
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H24 O5'
_chemical_formula_moiety         'C22 H24 O5'
_chemical_formula_sum            'C22 H24 O5'
_chemical_formula_weight         368.43
_chemical_name_systematic
;
3-Hydroxy-2-[(2<i>E</i>)-1-(2-hydroxy-6-oxocyclohex-1-en-1-yl)-3-(2-methoxy
phenyl)prop-2-en-1-yl]cyclohex-2-en-1-one
;
_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                 104.536(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.7988(8)
_cell_length_b                   12.0509(8)
_cell_length_c                   15.0238(10)
_cell_measurement_reflns_used    11442
_cell_measurement_temperature    297
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.16
_cell_volume                     1892.5(2)
_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  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'IL MILIONE (Burla <i>et al.</i>, 2007)'
_diffrn_ambient_temperature      297
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18125
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Rigaku, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             784.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4304
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0612P)^2^+0.0196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                2465
_reflns_number_total             4304
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cv5143.cif
_cod_data_source_block           I
_cod_original_cell_volume        1892.5(3)
_cod_database_code               2231849
_cod_database_fobs_code          2231849