Crystal structure determination as part of an ongoing undergraduate organic laboratory project: 5-[(<i>E</i>)-styryl]-1,3,4-oxathiazol-2-one
Nason, Trevor R.; Schriver, Melbourne J.; Hendsbee, Arthur D.; Masuda, Jason D.; Acta Crystallographica Section E 73 (2017) 1298–1301; doi:10.1107/S2056989017011264

data_2242271
_publ_section_title
;
 Crystal structure determination as part of an ongoing undergraduate
 organic laboratory project: 5-[(<i>E</i>)-styryl]-1,3,4-oxathiazol-2-one
;
_journal_coeditor_code           HB7694
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1298
_journal_page_last               1301
_journal_paper_doi               10.1107/S2056989017011264
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'C10 H7 N O2 S'
_chemical_formula_sum            'C10 H7 N O2 S'
_chemical_formula_weight         205.23
_chemical_name_systematic
;
5-[(<i>E</i>)-Styryl]-1,3,4-oxathiazol-2-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.771(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3948(11)
_cell_length_b                   9.4609(13)
_cell_length_c                   13.5183(19)
_cell_measurement_reflns_used    4030
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.63
_cell_measurement_theta_min      2.63
_cell_volume                     941.0(2)
_computing_cell_refinement
;
APEX2 (Bruker, 2009)
;
_computing_data_collection
;
SAINT (Bruker, 2009)
;
_computing_data_reduction
;
APEX2 (Bruker, 2009)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2016 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7073
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.991
_diffrn_reflns_theta_min         2.632
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0533P)^2^+0.2083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                1730
_reflns_number_total             2046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7694sup1.cif
_cod_data_source_block           I
_cod_database_code               2242271
_cod_database_fobs_code          2242271
_shelx_hkl_checksum              2427
_shelx_res_checksum              57500