3-(3-Chlorophenyl)-1-(2-methylimidazo[1,2-<i>a</i>]pyridin-3-yl)prop-2-en-1-one
Bibila Mayaya Bisseyou, Yvon; Soro, Adama P.; Sissouma, Drissa; Giorgi, Michel; Ebby, N'dédé; Acta Crystallographica Section E 63 (2007) o4758–o4759; doi:10.1107/S1600536807050404

data_2216824
_publ_contact_author_address
;
Laboratoire de Cristallographie et Physique Mol\'eculaire,UFR SSMT
Universit\'e de Cocody, 22 BP 582 Abidjan 22, C\^ote d'Ivoire
;
_publ_contact_author_email       bibilamayayabisseyou@yahoo.fr
_publ_contact_author_name        'Y. Bibila Mayaya Bisseyou'
_publ_contact_author_phone       +22507659008
_publ_section_title
3-(3-Chlorophenyl)-1-(2-methylimidazo[1,2-<i>a</i>]pyridin-3-yl)prop-2-en-1-one
_journal_coeditor_code           WN2207
_journal_date_accepted           2007-10-14
_journal_date_recd_electronic    2007-10-11
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4758
_journal_page_last               o4759
_journal_paper_category          QO
_journal_paper_doi               10.1107/S1600536807050404
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H13 Cl1 N2 O1'
_chemical_formula_moiety         'C17 H13 Cl1 N2 O1'
_chemical_formula_sum            'C17 H13 Cl N2 O'
_chemical_formula_weight         296.76
_chemical_melting_point          457
_chemical_name_systematic
;
3-(3-Chlorophenyl)-1-(2-methylimidazo[1,2-a]pyridin-3-yl)prop-2-en-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 93.425(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.784(2)
_cell_length_b                   21.690(2)
_cell_length_c                   13.773(9)
_cell_measurement_reflns_used    9741
_cell_measurement_temperature    295
_cell_measurement_theta_max      26.010
_cell_measurement_theta_min      1.754
_cell_volume                     1426.6(11)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)
;
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9741
_diffrn_reflns_theta_full        25.229
_diffrn_reflns_theta_max         26.010
_diffrn_reflns_theta_min         1.754
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8781
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.000552
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 211. 268. 175. 53.2
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0970
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                2076
_reflns_number_total             2608
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            wn2207.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C17 H13 Cl1 N2 O1'
_cod_database_code               2216824
_cod_database_fobs_code          2216824