1-(3,4-Dimethoxyphenyl)-3-phenylprop-2-en-1-one
Umesha, Basavaiah; Basavaraju, Yeriyur Basavaiah; Kaur, Manpreet; Yathirajan, Hemmige S.; Jasinski, Jerry P.; Acta Crystallographica Section E 70 (2014) o368–; doi:10.1107/S160053681400378X

data_2239379
_publ_section_title
;
 1-(3,4-Dimethoxyphenyl)-3-phenylprop-2-en-1-one
;
_journal_coeditor_code           BT6962
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o368
_journal_paper_doi               10.1107/S160053681400378X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C17 H16 O3'
_chemical_formula_moiety         'C17 H16 O3'
_chemical_formula_sum            'C17 H16 O3'
_chemical_formula_weight         268.30
_chemical_name_systematic
;
1-(3,4-Dimethoxyphenyl)-3-phenylprop-2-en-1-one
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha                102.408(9)
_cell_angle_beta                 109.255(9)
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_cell_length_a                   7.3269(7)
_cell_length_b                   9.8923(11)
_cell_length_c                   10.7668(11)
_cell_measurement_reflns_used    1960
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.2504
_cell_measurement_theta_min      4.5352
_cell_volume                     697.48(14)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007; Palatinus & van der Lee,
2008;
Palatinus <i>et al.</i>, 2012)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
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_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4094
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.399
_diffrn_reflns_theta_min         4.539
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_correction_type   multi-scan
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;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            orange
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_exptl_crystal_description       irregular
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_refine_diff_density_max         0.303
_refine_diff_density_min         -0.203
_refine_ls_extinction_coef       0.016(3)
_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   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0909P)^2^+0.0371P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                2261
_reflns_number_total             2671
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6962sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        697.48(13)
_cod_database_code               2239379
_cod_database_fobs_code          2239379
_shelxl_version_number           .000002012