2-Phenylimidazo[1,2-<i>a</i>]pyridine-3-carbaldehyde
Anaflous, Abderrahman; Albay, Hanane; Benchat, Nour-eddine; El Bali, Brahim; Dušek, Michal; Fejfarová, Karla; Acta Crystallographica Section E 64 (2008) o927–; doi:10.1107/S1600536808011306

data_2218044
_publ_section_title
;
 2-Phenylimidazo[1,2-<i>a</i>]pyridine-3-carbaldehyde
;
_journal_coeditor_code           BG2180
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o927
_journal_paper_doi               10.1107/S1600536808011306
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C14 H10 N2 O'
_chemical_formula_moiety         'C14 H10 N2 O'
_chemical_formula_sum            'C14 H10 N2 O'
_chemical_formula_weight         222.2
_chemical_name_systematic
;
2-Phenylimidazo[1,2-<i>a</i>]pyridine-3-carbaldehyde
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.0640(3)
_cell_length_b                   7.4162(2)
_cell_length_c                   21.6698(6)
_cell_measurement_reflns_used    8746
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.4995
_cell_measurement_theta_min      2.7407
_cell_volume                     2099.48(9)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'JANA2000 (Pet\<r\'i\<cek <i>et al.</i>,  2000)'
_computing_structure_refinement
'JANA2000 (Pet\<r\'i\<cek <i>et al.</i>,  2000)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur2 diffractometer with  Sapphire2 CCD detector'
_diffrn_measurement_method       'Rotation method data acquisition using \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25795
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program Crysalis RED
(Oxford diffraction, 2006).
;
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.40579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.5733
_exptl_crystal_size_mid          0.4037
_exptl_crystal_size_min          0.2410
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    36
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.0067
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(I)+0.0016I^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                1305
_reflns_number_total             2196
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bg2180.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C14 H10 N2 O1'
_cod_database_code               2218044
_cod_database_fobs_code          2218044