Crystal structure of 2-(3,4-dimethylphenyl)-1,8-naphthyridine, C16H14N2
Jia, Guo-Kai; Chen, Xiao-Ming; He, Fu-Lin; Chen, Xiu-Wen; Wang, Zong-Cheng; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 819–820; doi:10.1515/ncrs-2018-0031

data_8106308
_publ_section_title
;
 Crystal structure of 2-(3,4-dimethylphenyl)-1,8-naphthyridine, C16H14N2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              819
_journal_page_last               820
_journal_paper_doi               10.1515/ncrs-2018-0031
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C16 H14 N2 '
_chemical_formula_sum            'C16 H14 N2'
_chemical_formula_weight         234.29
_chemical_name_systematic
;
2-(3,4-dimethylphenyl)-1,8-naphthyridine
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.449(8)
_cell_length_b                   10.548(14)
_cell_length_c                   17.84(2)
_cell_measurement_reflns_used    2042
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.72
_cell_measurement_theta_min      2.24
_cell_volume                     1214(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013) '
_computing_data_collection       'SAINT v8.34A (Bruker, 2013) '
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013) '
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009) '
_computing_publication_material  'Olex2 (Dolomanov et al., 2009) '
_computing_structure_refinement  'XL (Sheldrick, 2008) '
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990) '
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       \f
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10765
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
ADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1112 before and 0.0446 after correction.
The Ratio of minimum to maximum transmission is 0.9230.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.112
_refine_diff_density_min         -0.136
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0933
_cod_data_source_file            suppl_ncrs-2018-0031_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        1213(3)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C16 H14 N2 '
_cod_database_code               8106308
_olex2_submission_special_instructions 'No special instructions were received'