Methyl (2<i>E</i>)-2-({2-[(2<i>E</i>)-2-benzylidene-3-methoxy-3-oxopropyl]-1,3-dioxoindan-2-yl}methyl)-3-phenylprop-2-enoate
Lakshmanan, D.; Murugavel, S.; Kannan, D.; Bakthadoss, M.; Acta Crystallographica Section E 68 (2012) o1563–o1564; doi:10.1107/S1600536812017965

data_2234536
_publ_section_title
;
 Methyl
 (2<i>E</i>)-2-({2-[(2<i>E</i>)-2-benzylidene-3-methoxy-3-oxopropyl]-1,3-dioxoindan-2-yl}methyl)-3-phenylprop-2-enoate
;
_journal_coeditor_code           BT5874
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1563
_journal_page_last               o1564
_journal_paper_doi               10.1107/S1600536812017965
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C31 H26 O6'
_chemical_formula_moiety         'C31 H26 O6'
_chemical_formula_sum            'C31 H26 O6'
_chemical_formula_weight         494.52
_chemical_name_systematic
;
Methyl
(2<i>E</i>)-2-({2-[(2<i>E</i>)-2-benzylidene-3-methoxy-3-oxopropyl]-1,3-\
dioxoindan-2-yl}methyl)-3-phenylprop-2-enoate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.250(2)
_cell_angle_beta                 77.889(3)
_cell_angle_gamma                76.656(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5657(4)
_cell_length_b                   10.9275(5)
_cell_length_c                   11.8961(5)
_cell_measurement_reflns_used    7169
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      2.0
_cell_volume                     1251.70(9)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia (1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and  PLATON  (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25995
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.79
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.183
_refine_ls_extinction_coef       0.0071(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0592P)^2^+0.2010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                5016
_reflns_number_total             6921
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5874.cif
_cod_data_source_block           I
_cod_database_code               2234536
_cod_database_fobs_code          2234536