Crystal structure of 2-chloro-4-(prop-2-yn-1-yloxy)-6-(thiophen-2-yl)-1,3,5-triazine, C10H6ClN3OS
Zuo, Zhenyu; Guo, Tianyu; Song, Xiaomei; Guo, Dongyan; Song, Xiao; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 753–755; doi:10.1515/ncrs-2019-0092

data_8105840
_publ_section_title
;
 Crystal structure of
 2-chloro-4-(prop-2-yn-1-yloxy)-6-(thiophen-2-yl)-1,3,5-triazine,
 C10H6ClN3OS
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              753
_journal_page_last               755
_journal_paper_doi               10.1515/ncrs-2019-0092
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C10 H6 Cl N3 O S'
_chemical_formula_sum            'C10 H6 Cl N3 O S'
_chemical_formula_weight         251.69
_chemical_name_systematic
2-chloro-4-(prop-2-yn-1-yloxy)-6-(thiophen-2-yl)-1,3,5-triazine
_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           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 110.495(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.3141(4)
_cell_length_b                   7.31845(15)
_cell_length_c                   17.7885(4)
_cell_measurement_reflns_used    581
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      40.9350
_cell_measurement_theta_min      5.1460
_cell_volume                     2233.29(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)[1]'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)[1]'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)[1]'
_computing_molecular_graphics    'Diamond 4.5.2 [4]'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)[3]'
_computing_structure_solution    ShelXT[2]
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3238
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        65.905
_diffrn_reflns_theta_max         65.905
_diffrn_reflns_theta_min         5.157
_diffrn_standards_decay_%        -
_diffrn_standards_interval_count -
_diffrn_standards_interval_time  -
_diffrn_standards_number         -
_exptl_absorpt_coefficient_mu    4.634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       Block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0604P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0904
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1745
_reflns_number_total             1944
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0092_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        2233.30(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8105840
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.443
_shelx_estimated_absorpt_t_max   0.473
_shelx_res_checksum              51633
_shelx_hkl_checksum              13122