[3-Bromomethyl-1-(4-methylphenylsulfonyl)azetidin-3-yl]methanol
Guo, Xiao-Qiang; Zheng, Hu; Qi, Qing-Rong; Acta Crystallographica Section E 67 (2011) o3363–; doi:10.1107/S1600536811048392

data_2233021
_publ_section_title
;
 [3-Bromomethyl-1-(4-methylphenylsulfonyl)azetidin-3-yl]methanol
;
_journal_coeditor_code           XU5388
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3363
_journal_paper_doi               10.1107/S1600536811048392
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H16 Br N O3 S'
_chemical_formula_moiety         'C12 H16 Br N O3 S'
_chemical_formula_sum            'C12 H16 Br N O3 S'
_chemical_formula_weight         334.23
_chemical_name_systematic
;
[3-Bromomethyl-1-(4-methylphenylsulfonyl)azetidin-3-yl]methanol
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.1
(compiled 2011.09.07 svn.r1971, GUI svn.r3853)
;
_cell_angle_alpha                109.922(12)
_cell_angle_beta                 95.811(12)
_cell_angle_gamma                90.199(12)
_cell_formula_units_Z            4
_cell_length_a                   6.6290(9)
_cell_length_b                   12.4888(17)
_cell_length_c                   18.166(2)
_cell_measurement_reflns_used    2835
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1342
_cell_measurement_theta_min      2.8928
_cell_volume                     1405.5(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11524
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    3.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.855
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0140P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                3142
_reflns_number_total             5752
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5388.cif
_cod_data_source_block           I
_cod_database_code               2233021
_cod_database_fobs_code          2233021