(<i>E</i>)-3,3,6,6-Tetramethyl-9-(2-nitrostyryl)-3,4,5,6,7,9-hexahydro-1<i>H</i>-xanthene-1,8(2<i>H</i>)-dione
Lee, Jae Kyun; Min, Sun-Joon; Cho, Yong Seo; Lee, Ki Soo; Cha, Joo Hwan; Acta Crystallographica Section E 68 (2012) o1947–; doi:10.1107/S1600536812023495

data_2234983
_publ_section_title
;
 (<i>E</i>)-3,3,6,6-Tetramethyl-9-(2-nitrostyryl)-3,4,5,6,7,9-hexahydro-1<i>H</i>-xanthene-1,8(2<i>H</i>)-dione
;
_journal_coeditor_code           FF2067
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1947
_journal_paper_doi               10.1107/S1600536812023495
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C25 H27 N O5'
_chemical_formula_moiety         'C25 H27 N O5'
_chemical_formula_sum            'C25 H27 N O5'
_chemical_formula_weight         421.49
_chemical_name_systematic
;
(<i>E</i>)-3,3,6,6-Tetramethyl-9-(2-nitrostyryl)-3,4,5,6,7,9-hexahydro-
1<i>H</i>-xanthene-1,8(2<i>H</i>)-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                90.0000
_cell_angle_beta                 102.3931(19)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   33.312(3)
_cell_length_b                   9.4144(6)
_cell_length_c                   14.4581(10)
_cell_measurement_reflns_used    15305
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.02
_cell_volume                     4428.6(6)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1995)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 1995)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'SIR-2008 in Il Milione (Burla <i>et al.</i>, 2007)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0219
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20666
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Rigaku, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1792.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     288
_refine_ls_number_reflns         5066
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0850P)^2^+1.6883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                3965
_reflns_number_total             5066
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ff2067.cif
_cod_data_source_block           I
_cod_database_code               2234983
_cod_database_fobs_code          2234983