1-(4-Nitrophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
Mohd Mustaqim Rosli; P. S. Patil; Hoong-Kun Fun; Ibrahim Abdul Razak; S. M. Dharmaprakash; Acta Crystallographica Section E 62 (2006) o4228–o4230; doi:10.1107/S1600536806034568

data_2210782
_publ_section_title
;
 1-(4-Nitrophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
;
_journal_coeditor_code           SJ2114
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4228
_journal_page_last               o4230
_journal_paper_doi               10.1107/S1600536806034568
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C18 H17 N O6'
_chemical_formula_moiety         'C18 H17 N O6'
_chemical_formula_sum            'C18 H17 N O6'
_chemical_formula_weight         343.33
_chemical_name_common
;
1-(4-Nitrophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
;
_chemical_name_systematic
;
1-(4-Nitrophenyl)-3-(2,4,5-trimethoxyphenyl)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           SHELXL-97
_cell_angle_alpha                95.5080(10)
_cell_angle_beta                 104.0620(10)
_cell_angle_gamma                97.3570(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5874(2)
_cell_length_b                   9.1624(2)
_cell_length_c                   10.9048(2)
_cell_measurement_reflns_used    8414
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      39.03
_cell_measurement_theta_min      2.48
_cell_volume                     818.20(3)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Bruker SMART APEX2 CCD area-detector
;
_diffrn_measurement_method       \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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0263
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30783
_diffrn_reflns_theta_full        37.50
_diffrn_reflns_theta_max         37.50
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.9638
_exptl_absorpt_correction_T_min  0.8727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         8548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0585
_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^)+(0.102P)^2^+0.0898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.2037
_reflns_number_gt                5213
_reflns_number_total             8548
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2114.cif
_cod_data_source_block           I
_cod_database_code               2210782
_cod_database_fobs_code          2210782