C—H···π~arene~, C<i>sp</i>^3^—H···O=C and O—H···O intermolecular interactions in (2<i>R</i>/2<i>S</i>)-3-(3-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2<i>H</i>-isoindol-2-yl)propanoic acid: a <i>meta</i>-tyrosine derivative
Gallagher, John F.; Murphy, Carol; Acta Crystallographica Section C 55 (1999) 2167–2169; doi:10.1107/S0108270199010884

data_2009272
_publ_section_title
;C---H&#x00B7;&#x00B7;&#x00B7;\p~arene~,
 C<i>sp</i>^3^---H&#x00B7;&#x00B7;&#x00B7;O=C and
 O---H&#x00B7;&#x00B7;&#x00B7;O intermolecular interactions in
 (2<i>R</i>/2<i>S</i>)-3-(3-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2<i>H</i>-isoindol-2-yl)propanoic
 acid: a <i>meta</i>-tyrosine derivative
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2167
_journal_page_last               2169
_journal_paper_doi               10.1107/S0108270199010884
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C17 H15 N O4 '
_chemical_formula_sum            'C17 H15 N O4'
_chemical_formula_weight         297.30
_chemical_melting_point          463
_chemical_name_systematic
;
(2R/2S)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-3-(3-hydroxyphenyl)propanoic
acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.586(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3483(15)
_cell_length_b                   8.9413(10)
_cell_length_c                   14.705(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      19.87
_cell_measurement_theta_min      7.77
_cell_volume                     1444.0(4)
_computing_cell_refinement
'SET4 and CELDIM in CAD4-PC Software (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_molecular_graphics
;NRCVAX96, ORTEPIII (Burnett & Johnson, 1996), ORTEX (McArdle, 1995) and
 PLATON
(Spek, 1998)
;
_computing_publication_material
'NRCVAX96, SHELXL97 and WordPerfect macro PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'NRCVAX96 and SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2786
_diffrn_reflns_theta_full        25.4
_diffrn_reflns_theta_max         25.4
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        'no decay, variation 1'
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.162
_refine_ls_extinction_coef       0.0111(12)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997a)'
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0339P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                1452
_reflns_number_total             2684
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            gd1055.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0339P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0339P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C17 H15 N O4 '
_cod_database_code               2009272