tert-Butyl [(4-fluoro-3-isopropoxyisoxazol-5-yl)methyl](phenylsulfonyl)carbamate
Abdul Manan, Mohd Abdul Fatah; Cordes, David B.; IUCrData 10 (2025) x250385–; doi:10.1107/S2414314625003852

data_1574629
_publ_section_title
;
 tert-Butyl
 [(4-fluoro-3-isopropoxyisoxazol-5-yl)methyl](phenylsulfonyl)carbamate
;
_journal_coeditor_code           VM4067
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x250385
_journal_paper_doi               10.1107/S2414314625003852
_journal_volume                  10
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C18 H23 F N2 O6 S'
_chemical_formula_moiety         'C18 H23 F N2 O6 S'
_chemical_formula_sum            'C18 H23 F N2 O6 S'
_chemical_formula_weight         414.44
_chemical_name_systematic
;
<i>tert</i>-Butyl
[(4-fluoro-3-isopropoxyisoxazol-5-yl)methyl](phenylsulfonyl)carbamate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.547(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.271(3)
_cell_length_b                   13.904(3)
_cell_length_c                   11.206(2)
_cell_measurement_reflns_used    2002
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.20
_cell_volume                     1992.1(7)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009), publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      173
_diffrn_detector                 'photon counting pixel array detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'AFC10: Fixed \c 3 circle'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200K'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support Loop
_diffrn_radiation_monochromator  'Rigaku Osmic Confocal Optical System'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.380
_diffrn_reflns_theta_min         2.164
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       chip
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.208
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1114 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.08(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3548
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0422P)^2^+0.1932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                2824
_reflns_number_total             3548
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm4067.cif
_cod_data_source_block           I
_cod_database_code               1574629
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.996
_shelx_hkl_checksum              73796
_shelx_res_checksum              95725