Facile access to imidazole and imidazolium substituted dibenzo-diazocines
Sathyanarayana, Arruri; Prabusankar, Ganesan; New Journal of Chemistry 38 (2014) 3613–; doi:10.1039/C4NJ00351A

data_7054368
_publ_section_title
;
 Facile access to imidazole and imidazolium substituted dibenzo-diazocines
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3613
_journal_paper_doi               10.1039/C4NJ00351A
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         '2(I), C23 H24 N6'
_chemical_formula_sum            'C23 H24 I2 N6'
_chemical_formula_weight         638.30
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
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_computing_publication_material
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
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olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
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olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
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  1 omega  -16.00   28.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -82.0000  -13.0000 44

  2 omega -101.00  -44.00   1.0000    1.6100
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000    0.0000 57

  3 omega  -67.00  -35.00   1.0000    1.6100
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000   90.0000 32

  4 omega   13.00  124.00   1.0000    1.6100
omega____ theta____ kappa____ phi______ frames
    -       54.0000    0.0000   60.0000 111

  5 omega   35.00   61.00   1.0000    1.6100
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000   30.0000 26

  6 omega   26.00   56.00   1.0000    1.6100
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000 -150.0000 30

  7 omega   24.00  103.00   1.0000    1.6100
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  -90.0000 79

  8 omega   36.00   73.00   1.0000    1.6100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -30.0000 37

  9 omega   58.00  129.00   1.0000    1.6100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000 -120.0000 71

 10 omega   67.00   93.00   1.0000    1.6100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000 -120.0000 26

 11 omega  100.00  168.00   1.0000    1.6100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000    0.0000 68

 12 omega   55.00   85.00   1.0000    1.6100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   30.0000 30

 13 omega   89.00  178.00   1.0000    1.6100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000  150.0000 89

 14 omega   80.00  126.00   1.0000    1.6100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000   30.0000 46

 15 omega   87.00  178.00   1.0000    1.6100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000   90.0000 91

 16 omega   43.00   73.00   1.0000    1.6100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000   30.0000 30

 17 omega   66.00   91.00   1.0000    1.6100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  120.0000 25

 18 omega   39.00   65.00   1.0000    1.6100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000 -120.0000 26
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1070038000
_diffrn_orient_matrix_UB_12      0.0544198000
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_diffrn_orient_matrix_UB_33      0.0961552000
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_diffrn_radiation_wavelength     1.5418
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_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_source_current           n/a
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_exptl_absorpt_coefficient_mu    20.220
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_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.7206
_exptl_crystal_description       needle
_exptl_crystal_F_000             1242.1119
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.404677
_refine_diff_density_min         -2.080394
_refine_diff_density_rms         0.186271
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_refine_ls_d_res_low             10.478140
_refine_ls_goodness_of_fit_ref   1.045289
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         4654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045289
_refine_ls_R_factor_all          0.060348
_refine_ls_R_factor_gt           0.052040
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0845P)^2^+0.0937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
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_cod_database_code               7054368
_chemical_oxdiff_formula         'C22 H22 N6 I2'
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97