(+)-(3<i>R</i>)-<i>N</i>-Hydroxy-2-[(<i>S</i>)-ethoxy(4-methoxyphenyl)phosphoryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Kiriko Kurokawa; Nobuko Kanehisa; Masaaki Sawa; Hirosato Kondo; Yasushi Kai; Acta Crystallographica Section E 57 (2001) o906–o908; doi:10.1107/S1600536801014222

data_2200706
_publ_section_title
(+)-(3<i>R</i>)-<i>N</i>-Hydroxy-2-[(<i>S</i>)-ethoxy(4-methoxyphenyl)phosphoryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o906
_journal_page_last               o908
_journal_paper_doi               10.1107/S1600536801014222
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C19 H23 N2 O5 P'
_chemical_formula_moiety         'C19 H23 N2 O5 P'
_chemical_formula_sum            'C19 H23 N2 O5 P'
_chemical_formula_weight         390.37
_chemical_melting_point          440.2(3)
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.156(2)
_cell_length_b                   19.7330(10)
_cell_length_c                   9.4860(10)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      27.5
_cell_volume                     1901.1(4)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection
'Rigaku/AFC Diffractometer Control (Rigaku, 1998)'
_computing_data_reduction
'teXsan (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full .9994
_diffrn_measured_fraction_theta_max .9994
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .016
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3303
_diffrn_reflns_theta_full        61.99
_diffrn_reflns_theta_max         61.99
_diffrn_standards_decay_%        3.69
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.574
_exptl_absorpt_correction_T_max  .854
_exptl_absorpt_correction_T_min  .757
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             824.00
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .10
_refine_diff_density_max         .17
_refine_diff_density_min         -.20
_refine_ls_abs_structure_details 'Flack (1983), 1571 Friedel pairs'
_refine_ls_abs_structure_Flack   .01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.647
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     313
_refine_ls_number_reflns         3303
_refine_ls_R_factor_gt           .0406
_refine_ls_shift/su_max          .0131
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + {0.019[Max(Fo^2^,0) + 2Fc^2^]/3}^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1017
_reflns_number_gt                2991
_reflns_number_total             3303
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6066.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '440-440.5K' was changed to
'440.2(3)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '440-440.5K' was changed to
'440.2(3)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1901.1(3)
_cod_database_code               2200706
_cod_database_fobs_code          2200706