#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003299.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003299
loop_
_publ_author_name
'Parihar, D. S.'
'Bohra, R.'
'Prasad, R. N.'
'Nagar, P. N.'
_publ_section_title
;
 An Imidazo[1,2-a]pyrazine Derivative, C₁₈H₁₉N₃
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              482
_journal_page_last               484
_journal_paper_doi               10.1107/S0108270194009017
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'recrystallization from DMSO'
_chemical_formula_moiety         'C18 H19 N3'
_chemical_formula_sum            'C18 H19 N3'
_chemical_formula_weight         277.37
_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_type_scat_source           'SDP-Plus (Enraf-Nonius, 1983)'
_cell_angle_alpha                90.
_cell_angle_beta                 112.98(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.452(6)
_cell_length_b                   14.330(16)
_cell_length_c                   11.826(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1475(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.093
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2853
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       plates
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.16
_refine_diff_density_min         0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.51
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     266
_refine_ls_number_reflns         1269
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.33
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w  = 1/σ(F²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          1269
_reflns_number_total             2696
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            vj1005.cif
_cod_data_source_block           vj1005a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s(F^2^)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s(F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1474.7
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003299
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
N(1) .1077(3) .0422(2) .6721(2) 3.68(7)
N(2) -.0594(3) -.0984(2) .7374(2) 3.26(6)
N(3) -.2540(3) -.0507(2) .5473(2) 3.20(6)
C(1) -.0342(3) .0557(2) .6484(2) 2.92(7)
C(2) .1760(3) -.0483(3) .7229(3) 4.38(9)
C(3) .0617(4) -.1266(3) .6964(3) 3.97(8)
C(4) -.1827(4) -.1682(3) .7038(3) 4.18(8)
C(5) -.2883(4) -.1482(3) .5697(3) 4.35(9)
C(6) -.1431(3) -.0160(2) .6673(2) 2.72(7)
C(11) -.0951(3) .1509(2) .6042(2) 2.97(7)
C(12) .0020(3) .2276(3) .6421(3) 3.82(8)
C(13) -.0509(4) .3157(3) .6022(3) 4.59(9)
C(14) -.2004(4) .3304(3) .5227(3) 4.60(9)
C(15) -.2981(4) .2558(2) .4840(3) 4.14(8)
C(16) -.2477(3) .1669(2) .5250(3) 3.31(8)
C(61) -.2262(3) .0268(2) .7429(2) 2.64(7)
C(62) -.1377(3) .0560(2) .8619(3) 3.19(7)
C(63) -.2066(4) .0932(2) .9362(3) 3.96(8)
C(64) -.3648(4) .1006(3) .8920(3) 4.29(8)
C(65) -.4536(3) .0733(2) .7738(3) 4.03(8)
C(66) -.3845(3) .0358(2) .6993(3) 3.43(8)
H2a .257(4) -.062(2) .683(3) 2.1(9)
H2b .225(3) -.039(2) .810(3) 2.6(9)
H3n -.207(3) -.051(2) .494(3) 1.1(9)
H3a .024(4) -.144(3) .607(3) 1.5(9)
H3b .106(3) -.185(2) .745(2) 1.6(7)
H4a -.241(3) -.162(2) .754(2) 2.2(6)
H4b -.141(4) -.235(3) .715(4) 1(1)
H5a -.400(3) -.154(3) .554(3) 4.1(9)
H5b -.275(3) -.192(2) .507(3) 2.7(8)
H12 .106(3) .215(2) .696(3) 1.1(8)
H13 .021(4) .365(2) .632(3) 2.6(9)
H14 -.234(3) .396(2) .497(2) 2.4(7)
H15 -.405(3) .264(2) .427(3) 2.9(9)
H16 -.319(3) .113(2) .498(2) 0.1(6)
H62 -.022(4) .050(2) .894(3) 1.3(9)
H63 -.139(3) .114(2) 1.021(2) 1.5(7)
H64 -.410(3) .128(2) .947(2) 1.9(7)
H65 -.572(4) .077(2) .742(3) 3(1)
H66 -.450(4) .017(3) .611(3) 1(1)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(1) N(1) C(2) 118.8(3) yes
C(3) N(2) C(4) 111.3(3) yes
C(3) N(2) C(6) 110.5(3) yes
C(4) N(2) C(6) 101.4(3) yes
C(5) N(3) C(6) 105.6(2) yes
N(1) C(1) C(6) 125.1(3) yes
N(1) C(1) C(11) 116.4(3) yes
C(6) C(1) C(11) 118.4(2) yes
N(1) C(2) C(3) 114.2(2) yes
N(2) C(3) C(2) 108.4(3) yes
N(2) C(4) C(5) 106.2(3) yes
N(3) C(5) C(4) 105.1(2) yes
N(2) C(6) N(3) 107.0(2) yes
N(2) C(6) C(1) 112.0(2) yes
N(2) C(6) C(61) 106.1(2) yes
N(3) C(6) C(1) 110.5(2) yes
N(3) C(6) C(61) 111.1(2) yes
C(1) C(6) C(61) 110.1(3) yes
C(1) C(11) C(12) 119.6(2) yes
C(1) C(11) C(16) 122.7(3) yes
C(6) C(61) C(62) 118.0(2) yes
C(6) C(61) C(66) 123.2(2) yes
C(5) N(3) H3n 109(2) no
C(6) N(3) H3n 108(2) no
N(1) C(2) H2a 105(2) no
N(1) C(2) H2b 105(3) no
C(3) C(2) H2a 110(2) no
C(3) C(2) H2b 110(2) no
H2a C(2) H2b 112(3) no
N(2) C(3) H3a 114(3) no
N(2) C(3) H3b 104(2) no
C(2) C(3) H3a 110(2) no
C(2) C(3) H3b 113.0(10) no
H3a C(3) H3b 107(3) no
N(2) C(4) H4a 112(2) no
N(2) C(4) H4b 112(2) no
C(5) C(4) H4a 109.0(10) no
C(5) C(4) H4b 113(2) no
H4a C(4) H4b 107(3) no
C(11) C(16) H16 119.0(10) no
C(15) C(16) H16 120.0(10) no
N(3) C(5) H5a 109(2) no
N(3) C(5) H5b 111(2) no
C(4) C(5) H5a 113(2) no
C(4) C(5) H5b 115.0(10) no
H5a C(5) H5b 104(3) no
C(12) C(11) C(16) 117.8(3) no
C(11) C(12) C(13) 120.7(3) no
C(11) C(12) H12 117(2) no
C(13) C(12) H12 123(2) no
C(12) C(13) C(14) 121.1(3) no
C(12) C(13) H13 116(2) no
C(14) C(13) H13 123(2) no
C(13) C(14) C(15) 119.2(3) no
C(13) C(14) H14 118.0(10) no
C(15) C(14) H14 123.0(10) no
C(14) C(15) C(16) 120.5(3) no
C(14) C(15) H15 121(3) no
C(16) C(15) H15 119(3) no
C(11) C(16) C(15) 120.7(3) no
C(64) C(63) H63 122(2) no
C(63) C(64) C(65) 120.3(4) no
C(63) C(64) H64 117.0(10) no
C(65) C(64) H64 122.0(10) no
C(62) C(61) C(66) 118.9(4) no
C(61) C(62) C(63) 120.7(3) no
C(61) C(62) H62 119(3) no
C(63) C(62) H62 120(3) no
C(62) C(63) C(64) 119.8(3) no
C(62) C(63) H63 118(2) no
C(64) C(65) C(66) 120.1(3) no
C(64) C(65) H65 120(2) no
C(66) C(65) H65 120(3) no
C(61) C(66) C(65) 120.4(3) no
C(61) C(66) H66 120(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) C(1) 1.274(4) yes
N(1) C(2) 1.468(5) yes
N(2) C(3) 1.463(5) yes
N(2) C(4) 1.468(4) yes
N(2) C(6) 1.481(4) yes
N(3) C(5) 1.481(4) yes
N(3) C(6) 1.482(3) yes
C(1) C(6) 1.531(5) yes
C(1) C(11) 1.493(4) yes
C(2) C(3) 1.504(5) yes
C(4) C(5) 1.535(4) yes
C(6) C(61) 1.531(5) yes
N(3) H3n 0.91(4) no
C(2) H2a 1.06(4) no
C(2) H2b 0.96(4) no
C(3) H3a 1.00(3) no
C(3) H3b 1.01(3) no
C(4) H4a 0.96(3) no
C(4) H4b 1.02(4) no
C(5) H5a 1.01(3) no
C(5) H5b 1.01(3) no
C(11) C(12) 1.389(4) no
C(11) C(16) 1.399(3) no
C(12) C(13) 1.372(5) no
C(12) H12 0.96(2) no
C(13) C(14) 1.374(4) no
C(13) H13 0.95(3) no
C(14) C(15) 1.369(5) no
C(14) H14 1.00(3) no
C(15) C(16) 1.381(5) no
C(15) H15 0.98(3) no
C(16) H16 0.99(2) no
C(61) C(62) 1.391(4) no
C(61) C(66) 1.385(4) no
C(62) C(63) 1.389(5) no
C(62) H62 1.01(3) no
C(63) C(64) 1.382(5) no
C(63) H63 1.01(2) no
C(64) C(65) 1.377(4) no
C(64) H64 0.99(3) no
C(65) C(66) 1.393(5) no
C(65) H65 1.03(3) no
C(66) H66 1.03(3) no
