Hirshfeld surface analysis and crystal structure of 7-methoxy-5-methyl-2-phenyl-11,12-dihydro-5,11-methano-1,2,4-triazolo[1,5-<i>c</i>][1,3,5]benzoxadiazocine
Gumus, Mustafa Kemal; Kansiz, Sevgi; Dege, Necmi; Kalibabchuk, Valentina A.; Acta Crystallographica Section E 74 (2018) 1211–1214; doi:10.1107/S2056989018010848

data_2242591
_publ_section_title
;
 Hirshfeld surface analysis and crystal structure of
 7-methoxy-5-methyl-2-phenyl-11,12-dihydro-5,11-methano-1,2,4-triazolo[1,5-<i>c</i>][1,3,5]benzoxadiazocine
;
_journal_coeditor_code           XU5932
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1211
_journal_page_last               1214
_journal_paper_doi               10.1107/S2056989018010848
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C19 H18 N4 O2'
_chemical_formula_moiety         'C19 H18 N4 O2'
_chemical_formula_sum            'C19 H18 N4 O2'
_chemical_formula_weight         334.37
_chemical_name_common
7-Methoxy-5-methyl-2-phenyl-11,12-dihydro-5,11-methano-1,2,4-triazolo[1,5-<i>c</i>][1,3,5]benzoxadiazocine
_chemical_name_systematic
6-Methoxy-9-methyl-12-phenyl-8-oxa-10,11,13,15-tetraazatetracyclo[7.6.1.0^2,7^.0^10,14^]hexadeca-2(7),3,5,11,13-pentaene
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 111.639(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.9787(9)
_cell_length_b                   21.5654(12)
_cell_length_c                   11.6625(8)
_cell_measurement_reflns_used    15386
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      1.83
_cell_volume                     3268.0(4)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
WinGX (Farrugia, 1999)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18118
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.830
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9884
_exptl_absorpt_correction_T_min  0.9590
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0470P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                3357
_reflns_number_total             5769
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu5932sup1.cif
_cod_data_source_block           I
_cod_database_code               2242591
_cod_database_fobs_code          2242591
_shelx_hkl_checksum              12103
_shelx_res_checksum              98010