(2<i>E</i>)-1-(2,5-Dimethoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
Fun, Hoong-Kun; Chia, Tze Shyang; Narayana, B.; Nayak, Prakash S.; Sarojini, B. K.; Acta Crystallographica Section E 67 (2011) o3058–o3059; doi:10.1107/S1600536811043224

data_2232356
_publ_section_title
;
 (2<i>E</i>)-1-(2,5-Dimethoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
;
_journal_coeditor_code           IS2794
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3058
_journal_page_last               o3059
_journal_paper_doi               10.1107/S1600536811043224
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H15 N O5'
_chemical_formula_moiety         'C17 H15 N O5'
_chemical_formula_sum            'C17 H15 N O5'
_chemical_formula_weight         313.30
_chemical_name_systematic
;
(2<i>E</i>)-1-(2,5-Dimethoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
;
_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           SHELXL97
_cell_angle_alpha                86.5070(10)
_cell_angle_beta                 80.3420(10)
_cell_angle_gamma                76.3320(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5015(5)
_cell_length_b                   7.9962(5)
_cell_length_c                   13.2468(8)
_cell_measurement_reflns_used    5160
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.32
_cell_measurement_theta_min      2.62
_cell_volume                     760.96(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX DUO CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16631
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9871
_exptl_absorpt_correction_T_min  0.9600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0479
_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^)+(0.1091P)^2^+0.0754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1793
_reflns_number_gt                3195
_reflns_number_total             4381
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2794.cif
_cod_data_source_block           I
_cod_database_code               2232356
_cod_database_fobs_code          2232356