3-[(Hydroxy)(4-isopropoxy-2-methoxyphenyl)methylene]-1-isopropylpyrrolidine-2,4-dione
Hai-zhen Xu; You-quan Zhu; Yu-hong Xiao; Ran Zhu; Acta Crystallographica Section E 64 (2008) o217–o217; doi:10.1107/S1600536807060588

data_2217213
_publ_section_title
3-[(Hydroxy)(4-isopropoxy-2-methoxyphenyl)methylene]-1-isopropylpyrrolidine-2,4-dione
_journal_coeditor_code           NG2379
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o217
_journal_page_last               o217
_journal_paper_doi               10.1107/S1600536807060588
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C18 H23 N O5'
_chemical_formula_moiety         'C18 H23 N O5'
_chemical_formula_sum            'C18 H23 N O5'
_chemical_formula_weight         333.37
_chemical_name_systematic
;
3-[(Hydroxy)(4-isopropoxy-2-methoxyphenyl)methylene]-1-
isopropylpyrrolidine-2,4-dione
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.864(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.694(2)
_cell_length_b                   12.249(2)
_cell_length_c                   20.308(3)
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.09
_cell_measurement_theta_min      2.56
_cell_volume                     3548.7(9)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  'SHELXTL (Bruker, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9820
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3622
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0442
_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^)+(0.066P)^2^+0.41P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                2199
_reflns_number_total             3622
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2379.cif
_cod_data_source_block           I
_cod_original_cell_volume        3548.5(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2217213
_cod_database_fobs_code          2217213