Crystal structure of 2-(thiazol-2-yl)hexahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione, C11H10N2O3S
Wang, Qinglong; Hou, Xuehui; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 797–798; doi:10.1515/ncrs-2023-0215

data_8107565
_publ_section_title
;
 Crystal structure of
 2-(thiazol-2-yl)hexahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione,
 C11H10N2O3S
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              797
_journal_page_last               798
_journal_paper_doi               10.1515/ncrs-2023-0215
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C11 H10 N2 O3 S'
_chemical_formula_sum            'C11 H10 N2 O3 S'
_chemical_formula_weight         250.27
_chemical_name_systematic
;
2-(thiazol-2-yl)hexahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione, 
C11 H10 N2 O3 S? C~11~H~10~N~2~O~3~S~1~
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.398(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8483(7)
_cell_length_b                   9.3377(8)
_cell_length_c                   5.4086(3)
_cell_measurement_reflns_used    422
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      62.0130
_cell_measurement_theta_min      6.2690
_cell_volume                     545.45(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)[2]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)[2]'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)[3]'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)[4]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1196042000
_diffrn_orient_matrix_UB_12      -0.0710360000
_diffrn_orient_matrix_UB_13      -0.0727202000
_diffrn_orient_matrix_UB_21      -0.0591828000
_diffrn_orient_matrix_UB_22      -0.1487379000
_diffrn_orient_matrix_UB_23      0.0229262000
_diffrn_orient_matrix_UB_31      -0.0503186000
_diffrn_orient_matrix_UB_32      0.0064084000
_diffrn_orient_matrix_UB_33      -0.2758513000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.207
_diffrn_reflns_theta_min         6.266
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.649
_exptl_absorpt_correction_T_min  0.41291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)[1]
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       needle
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         756
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0732P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1429
_reflns_Friedel_coverage         0.991
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                620
_cod_data_source_file            suppl_j_ncrs-2023-0215_suppl.cif
_cod_data_source_block           zhjy
_cod_database_code               8107565