Charge density study of <i>N</i>-acetyl-<small>L</small>-tyrosine ethyl ester monohydrate derived from CCD area detector data
Slimane Dahaoui; Christian Jelsch; Judith A. K. Howard; Claude Lecomte; Acta Crystallographica Section B 55 (1999) 226–230; doi:10.1107/S0108768198012099

data_2002915
_publ_section_title
;
 Charge density study of <i>N</i>-acetyl-<small>L</small>-tyrosine
 ethyl ester monohydrate derived from CCD area detector data
;
_journal_coeditor_code           AN0551
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              226
_journal_page_last               230
_journal_paper_doi               10.1107/S0108768198012099
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C13 H17 N O4,H2 O'
_chemical_formula_sum            'C13 H19 N O5'
_chemical_formula_weight         269.29
_chemical_name_systematic
;
 N-Acetyl-L-tyrosine Ethyl Ester Monohydrate
;
_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                   7.235(2)
_cell_length_b                   13.056(4)
_cell_length_c                   14.415(4)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      11
_cell_volume                     1361.6(7)
_computing_cell_refinement       'SMART system (Siemens, 1995)'
_computing_data_collection       'SMART system (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'MOLLY  (Hansen, 1978)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measurement_device       'Siemens SMART-CCD diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            98393
_diffrn_reflns_theta_max         51.10
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.139
_refine_diff_density_min         -0.170
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.6(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.650
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         10189
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0272
_refine_ls_shift/esd_max         -0.006
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0202
_reflns_number_observed          10189
_reflns_number_total             14787
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            an0551.cif
_cod_data_source_block           110
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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^2^(Fo^2^)] ' 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^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1361.6(12)
_cod_original_formula_sum        'C13 H19 N1 O5'
_cod_database_code               2002915
_cod_database_fobs_code          2002915