Crystal structure and spectroscopic properties of (<i>E</i>)-1,3-dimethyl-2-[3-(4-nitrophenyl)triaz-2-enylidene]-2,3-dihydro-1<i>H</i>-imidazole
Heras Martinez, Hector Mario; Chavez Flores, David; Hillesheim, Patrick C.; Patil, Siddappa; Bugarin, Alejandro; Acta Crystallographica Section E 77 (2021) 130–133; doi:10.1107/S2056989021000426

data_2243726
_publ_section_title
;
 Crystal structure and spectroscopic properties of
 (<i>E</i>)-1,3-dimethyl-2-[3-(4-nitrophenyl)triaz-2-enylidene]-2,3-dihydro-1<i>H</i>-imidazole
;
_journal_coeditor_code           JY2004
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              130
_journal_page_last               133
_journal_paper_doi               10.1107/S2056989021000426
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C11 H12 N6 O2'
_chemical_formula_moiety         'C11 H12 N6 O2'
_chemical_formula_sum            'C11 H12 N6 O2'
_chemical_formula_weight         260.27
_chemical_name_systematic
(<i>E</i>)-1,3-Dimethyl-2-[3-(4-nitrophenyl)triaz-2-enylidene]-2,3-dihydro-1<i>H</i>-imidazole
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.101(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.7311(18)
_cell_length_b                   7.1747(9)
_cell_length_c                   11.7849(14)
_cell_measurement_reflns_used    4851
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      2.95
_cell_volume                     2338.7(4)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest
diffractometer with PhotonII charge-integrating pixel array detector (CPAD)
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23709
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.924
_diffrn_reflns_theta_min         2.933
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2018)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       plates
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+4.2467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                2206
_reflns_number_total             2807
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2004sup1.cif
_cod_data_source_block           I
_cod_database_code               2243726
_cod_database_fobs_code          2243726
_shelx_estimated_absorpt_t_min   0.988
_shelx_estimated_absorpt_t_max   0.998
_shelx_hkl_checksum              80645
_shelx_res_checksum              52264