(<i>N</i>-Hydroxy-2-méthylpyrrolidin-2-yl)phosphonate de Diéthyle
Barbati, S.; Siri, D.; Tordo, P.; Reboul, J.-P.; Acta Crystallographica Section C 53 (1997) 461–463; doi:10.1107/S0108270196014448

data_2006081
_publ_contact_author
;
Jean Pierre Reboul
GERCTOP.
URA CNRS 1411
Facult\'e de Pharmacie
27, Boulevard Jean-Moulin
13385, Marseille-C\'edex 5
France
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_publ_section_title
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 (<i>N</i>-Hydroxy-2-m\'ethylpyrrolidin-2-yl)phosphonate de Di\'ethyle
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              461
_journal_page_last               463
_journal_paper_doi               10.1107/S0108270196014448
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'C9 H20 N O4 P '
_chemical_formula_structural     (HO)(NCH2CH2CH2C)(PO(OEt)2)
_chemical_formula_sum            'C9 H20 N O4 P'
_chemical_formula_weight         237.24
_chemical_melting_point          310.15
_chemical_name_systematic
;
[N-hydroxy-2-m\'ethylpyrrolidin-2-yl] phosphonate de
di\'ethyle
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.468(2)
_cell_length_b                   9.778(3)
_cell_length_c                   15.193(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      56.00
_cell_measurement_theta_min      2.00
_cell_volume                     1258.0(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1977)'
_computing_data_reduction        'SDP (Frenz, 1978)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'Word 5.1a sur Macintoch IIvx'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4 '
_diffrn_measurement_method       \q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4112
_diffrn_reflns_reduction_process 'Programme SDP ENRAF NONIUS'
_diffrn_reflns_theta_max         56
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.22
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      1.25(1)
_exptl_crystal_density_method    flottaison
_exptl_crystal_description       'petit prisme'
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         .2
_refine_diff_density_min         -.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .21
_refine_ls_goodness_of_fit_obs   .21
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_parameters     136
_refine_ls_number_reflns         1133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.819
_refine_ls_restrained_S_obs      0.81
_refine_ls_R_factor_all          .033
_refine_ls_R_factor_obs          .033
_refine_ls_shift/esd_max         .3
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .032
_refine_ls_wR_factor_obs         .032
_reflns_number_observed          1441
_reflns_number_total             2922
_reflns_observed_criterion       'I > 3\s(I)'
_cod_data_source_file            pa1234.cif
_cod_data_source_block           barbati
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '37 C' was changed to '310.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/\s' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1258.0(10)
_cod_original_formula_sum        'C9 H20 N O4 P '
_cod_database_code               2006081
_cod_database_fobs_code          2006081