8-Methyl-3-methylsulfanyl-8a,8b-dihydro-5<i>H</i>-1-oxa-2,4-diazaacenaphthylene
Abou, Akoun; Bamba, Fanté; Marrot, Jérôme; Yaya, Soro; Coustard, Jean-Marie; IUCrData 6 (2021) x210674–; doi:10.1107/S241431462100674X

data_1563819
_publ_section_title
;
 8-Methyl-3-methylsulfanyl-8a,8b-dihydro-5<i>H</i>-1-oxa-2,4-diazaacenaphthylene
;
_journal_coeditor_code           XU4044
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x210674
_journal_paper_doi               10.1107/S241431462100674X
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          'C11 H12 N2 O S'
_chemical_formula_moiety         'C11 H12 N2 O S'
_chemical_formula_sum            'C11 H12 N2 O S'
_chemical_formula_weight         220.29
_chemical_melting_point          393.1
_chemical_name_systematic
;
8-Methyl-3-methylsulfanyl-8a,8b-dihydro-5<i>H</i>-1-oxa-2,4-diazaacenaphthylene
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.0175(2)
_cell_length_b                   14.4611(3)
_cell_length_c                   18.5612(4)
_cell_measurement_reflns_used    8401
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.79
_cell_measurement_theta_min      2.19
_cell_volume                     2152.02(8)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020), WinGX (Farrugia, 2012)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2019 (Burla et al., 2015)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67637
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.068
_diffrn_reflns_theta_min         2.817
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  0.9837
_exptl_absorpt_correction_T_min  0.9223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0606P)^2^+0.5724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                2560
_reflns_number_total             3155
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu4044sup1.cif
_cod_data_source_block           I
_cod_database_code               1563819
_shelx_estimated_absorpt_t_min   0.922
_shelx_estimated_absorpt_t_max   0.984
_shelx_hkl_checksum              39746
_shelx_res_checksum              19946
_cod_database_fobs_code 1563819