(<i>E</i>)-3-(6-Nitrobenzo[<i>d</i>][1,3]dioxol-5-yl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
Loghmani-Khouzani, Hossein; Abdul Rahman, Noorsaadah; Robinson, Ward T.; Yaeghoobi, Marzieh; Kia, Reza; Acta Crystallographica Section E 65 (2009) o2545–; doi:10.1107/S1600536809036435

data_2223429
_publ_section_title
(<i>E</i>)-3-(6-Nitrobenzo[<i>d</i>][1,3]dioxol-5-yl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
_journal_coeditor_code           HK2765
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2545
_journal_paper_doi               10.1107/S1600536809036435
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C19 H17 N O8'
_chemical_formula_moiety         'C19 H17 N O8'
_chemical_formula_sum            'C19 H17 N O8'
_chemical_formula_weight         387.34
_chemical_melting_point          497
_chemical_name_common
;
(<i>E</i>)-3-(6-Nitrobenzo[d][1,3]dioxol-5-yl)-1-(2,4,6-
trimethoxy)prop-2-en-1-one
;
_chemical_name_systematic
;
(<i>E</i>)-3-(6-Nitrobenzo[<i>d</i>][1,3]dioxol-5-yl)-1-(2,4,6-
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                93.1120(10)
_cell_angle_beta                 103.9590(10)
_cell_angle_gamma                105.3840(10)
_cell_formula_units_Z            2
_cell_length_a                   7.30440(10)
_cell_length_b                   10.12640(10)
_cell_length_c                   12.8600(2)
_cell_measurement_reflns_used    3206
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.5
_cell_measurement_theta_min      2.45
_cell_volume                     882.91(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector diffractometer
;
_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  0.0126
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4805
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_correction_T_min  0.9729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0394P)^2^+0.3499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                2733
_reflns_number_total             3038
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2765.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '497 K' was changed to '497' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '497 K' was changed to '497' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2223429
_cod_database_fobs_code          2223429