Crystal structure of 3-(4-fluorophenyl)-1-(2-methylimidazo-[1,2-a]-pyridin-3-yl)prop-2-en-1-one, C17H13FN2O
Yvon Bibila Mayaya Bisseyou; Adjo Adohi-Krou; Mahamat Ouattara; Drissa Sissouma; Emma G. Zoro-Diama; N'dédé Ebby; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 81–; doi:

data_8102392
_publ_section_title
;
 Crystal structure of
 3-(4-fluorophenyl)-1-(2-methylimidazo-[1,2-a]-pyridin-3-yl)prop-2-en-1-one,
 C17H13FN2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              81
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C17 H13 F1 N2 O1'
_chemical_formula_sum            'C17 H13 F N2 O'
_chemical_formula_weight         280.30
_chemical_melting_point          459
_chemical_name_systematic
;
3-(4-Fluorophenyl)-1-(2-methylimidazo[1,2-<i>a</i>]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                 106.4720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7597(2)
_cell_length_b                   28.4154(8)
_cell_length_c                   7.3112(2)
_cell_measurement_reflns_used    10734
_cell_measurement_temperature    295
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     1346.70(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_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 et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10734
_diffrn_reflns_theta_full        26.247
_diffrn_reflns_theta_max         28.223
_diffrn_reflns_theta_min         1.433
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.93
_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       parallelepiped
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.000109
_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: 
 427. 639. 362. 116. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1267
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1045
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              37
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                2177
_reflns_number_total             3226
_reflns_threshold_expression     I>3.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.64
_oxford_diffrn_Wilson_scale      0.05
_oxford_refine_ls_scale          5.37(13)
_cod_data_source_file            1267-2489.cff
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C17 H13 F1 N2 O1'
_cod_database_code               8102392