<i>rac</i>-Ethyl 2-amino-3-hydroxy-3-[4-(methylsulfonyl)phenyl]propanoate
Hu, Hao; Chen, Yue-Hu; Qian, Shao-Song; Kang, Shou-Kai; Acta Crystallographica Section E 67 (2011) o258–; doi:10.1107/S1600536810052827

data_2229130
_publ_section_title
;
 <i>rac</i>-Ethyl
 2-amino-3-hydroxy-3-[4-(methylsulfonyl)phenyl]propanoate
;
_journal_coeditor_code           KP2292
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o258
_journal_paper_doi               10.1107/S1600536810052827
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H17 N O5 S'
_chemical_formula_moiety         'C12 H17 N O5 S'
_chemical_formula_sum            'C12 H17 N O5 S'
_chemical_formula_weight         287.33
_chemical_name_systematic
;
<i>rac</i>-Ethyl 2-amino-3-hydroxy-3-[4-(methylsulfonyl)phenyl]propanoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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           SHELXL-97
_cell_angle_alpha                94.952(4)
_cell_angle_beta                 100.530(4)
_cell_angle_gamma                94.298(4)
_cell_formula_units_Z            2
_cell_length_a                   4.8123(11)
_cell_length_b                   11.382(3)
_cell_length_c                   12.637(3)
_cell_measurement_reflns_used    1152
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.94
_cell_measurement_theta_min      2.32
_cell_volume                     675.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3543
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1190P)^2^+0.0021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1794
_reflns_number_gt                1786
_reflns_number_total             2363
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2292.cif
_cod_data_source_block           I
_cod_database_code               2229130
_cod_database_fobs_code          2229130