2-[<i>N</i>-(<i>tert</i>-Butoxycarbonyl)tyrosyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid nitromethane solvate
Deschamps, Jeffrey R.; Flippen-Anderson, Judith L.; George, Clifford; Acta Crystallographica Section E 57 (2001) o87–o90; doi:10.1107/S1600536800020109

data_2200063
_publ_section_title
;2-[<i>N</i>-(<i>tert</i>-Butoxycarbonyl)tyrosyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic
 acid nitromethane solvate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o87
_journal_page_last               o90
_journal_paper_doi               10.1107/S1600536800020109
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C24 H28 N2 O6, 0.825C H3 N O2'
_chemical_formula_moiety         'C24 H28 N2 O6, 0.825(C H3 N O2)'
_chemical_formula_sum            'C24.825 H30.475 N2.825 O7.65'
_chemical_formula_weight         490.85
_chemical_name_common            boc-Tyr-Tic
_chemical_name_systematic
;
boc-tyrosyl-tetrahydroisoquinoline-3-carboxylic acid nitromethane solvate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.464(3)
_cell_length_b                   14.827(2)
_cell_length_c                   16.444(2)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      54.965
_cell_measurement_theta_min      7.982
_cell_volume                     2795.1(9)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1994)'
_computing_data_reduction        'XPREP (Bruker, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0489
_diffrn_reflns_av_sigmaI/netI    .0379
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            2366
_diffrn_reflns_reduction_process 'XSCANS and XPREP'
_diffrn_reflns_theta_max         56.53
_diffrn_reflns_theta_min         4.01
_diffrn_standards_decay_%        6.75
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .725
_exptl_absorpt_correction_T_max  .807
_exptl_absorpt_correction_T_min  .723
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(XPREP; Siemens, 1994)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          .52
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .46
_refine_diff_density_max         .415
_refine_diff_density_min         -.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.082
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         2249
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.104
_refine_ls_restrained_S_obs      1.114
_refine_ls_R_factor_all          .0794
_refine_ls_R_factor_gt           .0745
_refine_ls_shift/esd_mean        .000
_refine_ls_shift/su_max          .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1436P)^2^+1.0149P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .2028
_refine_ls_wR_factor_ref         .1954
_reflns_number_gt                2080
_reflns_number_total             2249
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na6023.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (13
times).

'_geom_hbond_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

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

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 
;
_cod_database_code               2200063
_cod_database_fobs_code          2200063