Crystal structure of 3-(thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid, C11H12N2O4S
Song, Jinqing; Cui, Beibei; Mi, Xia; Zhang, Jingyu; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 653–654; doi:10.1515/ncrs-2023-0133

data_8107521
_publ_section_title
;
 Crystal structure of
 3-(thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid,
 C11H12N2O4S
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              653
_journal_page_last               654
_journal_paper_doi               10.1515/ncrs-2023-0133
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C11 H12 N2 O4 S'
_chemical_formula_sum            'C11 H12 N2 O4 S'
_chemical_formula_weight         268.29
_chemical_name_systematic
;
3-(thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-
carboxylic acid, C11H12N2O4S,C~11~H~12~N~2~O~4~S~1~  
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.08447(14)
_cell_length_b                   10.71473(16)
_cell_length_c                   19.5463(3)
_cell_measurement_reflns_used    4107
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.2650
_cell_measurement_theta_min      3.9770
_cell_volume                     2321.46(6)
_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    'ShelXS (Sheldrick, 2008)[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 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0793075000
_diffrn_orient_matrix_UB_12      -0.0144143000
_diffrn_orient_matrix_UB_13      0.0642160000
_diffrn_orient_matrix_UB_21      -0.1091970000
_diffrn_orient_matrix_UB_22      -0.0511958000
_diffrn_orient_matrix_UB_23      0.0399302000
_diffrn_orient_matrix_UB_31      0.0332203000
_diffrn_orient_matrix_UB_32      -0.1335864000
_diffrn_orient_matrix_UB_33      -0.0222076000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7851
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.389
_diffrn_reflns_theta_min         4.524
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.594
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81817
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)[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    1.535
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0831P)^2^+0.3790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1275
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1928
_reflns_number_total             2195
_cod_data_source_file            suppl_j_ncrs-2023-0133_suppl.cif
_cod_data_source_block           2
_cod_database_code               8107521