Racemic (1<i>SR</i>,2<i>SR</i>,7a<i>RS</i>)-1,2,7a-trihydroxy-2-methylperhydro-1-phosphaindene 1-oxide monohydrate
Kruszynski, Rafal; Trzesowska, Agata; Majewski, Piotr; Bodalski, Ryszard; Acta Crystallographica Section E 61 (2005) o4123–o4125; doi:10.1107/S1600536805036664

data_2207455
_publ_section_title
;Racemic
 (1<i>SR</i>,2<i>SR</i>,7a<i>RS</i>)-1,2,7a-trihydroxy-2-methylperhydro-1-phosphaindene
 1-oxide monohydrate
;
_journal_coeditor_code           BT6781
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4123
_journal_page_last               o4125
_journal_paper_doi               10.1107/S1600536805036664
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C9 H17 O4 P, H2 O'
_chemical_formula_moiety         'C9 H17 O4 P, H2 O'
_chemical_formula_sum            'C9 H19 O5 P'
_chemical_formula_weight         238.21
_chemical_name_systematic
;
(1S,2S,7aR)-1,2,7a-trihydroxy-2-methylperhydro-1-phosphaindene
1-oxide hydrate
;
_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   direct
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_cell_angle_alpha                69.954(5)
_cell_angle_beta                 77.247(4)
_cell_angle_gamma                83.521(4)
_cell_formula_units_Z            2
_cell_length_a                   6.4427(3)
_cell_length_b                   8.1772(5)
_cell_length_c                   11.3794(6)
_cell_measurement_reflns_used    5990
_cell_measurement_temperature    291.0(3)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     548.84(5)
_computing_cell_refinement       'CrysAlis RED (UNIL IC & Kuma, 2000)'
_computing_data_collection       'CrysAlis CCD (UNIL IC & Kuma, 2000)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
'MERCURY (Version 1.4; Bruno <i>et al.</i>,  2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291.0(3)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Kuma KM-4-CCD'
_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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10280
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.71
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        1.23
_diffrn_standards_interval_time  27.2
_diffrn_standards_number         23
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.439
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3130
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.1433P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                2936
_reflns_number_total             3130
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6781.cif
_cod_data_source_block           I
_cod_database_code               2207455
_cod_database_fobs_code          2207455