4-[3-(1-Naphthyloxymethyl)-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazin-6-yl]-3-<i>p</i>-tolylsydnone
Goh, Jia Hao; Fun, Hoong-Kun; Nithinchandra; Kalluraya, B.; Acta Crystallographica Section E 66 (2010) o1394–o1395; doi:10.1107/S1600536810017812

data_2226222
_publ_section_title
;
 4-[3-(1-Naphthyloxymethyl)-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazin-6-yl]-3-<i>p</i>-tolylsydnone
;
_journal_coeditor_code           LH5045
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1394
_journal_page_last               o1395
_journal_paper_doi               10.1107/S1600536810017812
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C24 H18 N6 O3 S'
_chemical_formula_moiety         'C24 H18 N6 O3 S'
_chemical_formula_sum            'C24 H18 N6 O3 S'
_chemical_formula_weight         470.50
_chemical_name_common
;
4-[3-(1-Naphthyloxymethyl)-7<i>H</i>-1,2,4-triazolo[3,4-
<i>b</i>][1,3,4]thiadiazin-6-yl]-3-<i>p</i>-tolylsydnone
;
_chemical_name_systematic
;
4-[3-(1-naphthyloxymethyl)-7<i>H</i>-1,2,4-triazolo[3,4-
<i>b</i>][1,3,4]thiadiazin-6-yl]-3-<i>p</i>-tolyl-4,5-dihydro-1,2,3-
oxadiazol-3-ium-5-olate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.6940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6096(8)
_cell_length_b                   8.3622(3)
_cell_length_c                   11.9272(4)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      35.05
_cell_measurement_theta_min      2.61
_cell_volume                     2148.06(13)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30407
_diffrn_reflns_theta_full        35.06
_diffrn_reflns_theta_max         35.06
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.9589
_exptl_absorpt_correction_T_min  0.8574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.824
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         9432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+0.4207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                8048
_reflns_number_total             9432
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5045.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226222
_cod_database_fobs_code          2226222