Crystal structures of natural amino acid perhydrates
Prikhodchenko, Petr V.; Medvedev, Alexander G.; Tripol'skaya, Tatiana A.; Churakov, Andrei V.; Wolanov, Yitzhak; Howard, Judith A. K.; Lev, Ovadia; CrystEngComm 13 (2011) 2399–; doi:10.1039/c0ce00481b

data_7205612
_publ_section_title
;
 Crystal structures of natural amino acid perhydrates
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2399
_journal_paper_doi               10.1039/c0ce00481b
_journal_volume                  13
_journal_year                    2011
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C9 H11 N O3, 2 (H2 O2)'
_chemical_formula_sum            'C9 H15 N O7'
_chemical_formula_weight         249.22
_chemical_name_common
;(S)-2-Amino-3-(4-hydroxyphenyl)propionic acid hydrogen
peroxide disolvate
;
_chemical_name_systematic
;
(S)-2-Amino-3-(4-hydroxyphenyl)propionic acid
hydrogen peroxide disolvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.650(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7005(19)
_cell_length_b                   5.9331(13)
_cell_length_c                   10.929(2)
_cell_measurement_reflns_used    1234
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.901
_cell_measurement_theta_min      2.398
_cell_volume                     562.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       \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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3176
_diffrn_reflns_theta_full        27.05
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.9974
_exptl_absorpt_correction_T_min  0.9506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.047
_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     180
_refine_ls_number_reflns         1326
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0398P)^2^+0.3029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                1191
_reflns_number_total             1326
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c0ce00481b.txt
_cod_data_source_block           Tyr50
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7205612