(2<i>S</i>)-3-(4-Amino-3-nitrophenyl)-2-(9<i>H</i>-fluoren-9-ylmethoxycarbonylamino)propanoic acid dichloromethane disolvate
Stefanowicz, Piotr; Jaremko, Łukasz; Jaremko, Mariusz; Staszewska, Anna; Szewczuk, Zbigniew; Bryndal, Iwona; Lis, Tadeusz; Acta Crystallographica Section E 62 (2006) o3555–o3557; doi:10.1107/S1600536806028273

data_2209953
_publ_section_title
;(2<i>S</i>)-3-(4-Amino-3-nitrophenyl)-2-(9<i>H</i>-fluoren-9-ylmethoxycarbonylamino)propanoic
 acid dichloromethane disolvate
;
_journal_coeditor_code           LH2148
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3555
_journal_page_last               o3557
_journal_paper_doi               10.1107/S1600536806028273
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C24 H21 N3 O6 , 2C H2 Cl2'
_chemical_formula_moiety         'C24 H21 N3 O6 , 2C H2 Cl2'
_chemical_formula_sum            'C26 H25 Cl4 N3 O6'
_chemical_formula_weight         617.29
_chemical_melting_point          438
_chemical_name_systematic
;(2S)-3-(4-Amino-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic
acid
 dichloromethane disolvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.17(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.362(3)
_cell_length_b                   10.489(3)
_cell_length_c                   22.958(4)
_cell_measurement_reflns_used    12599
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.30
_cell_volume                     2898.6(13)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2003)'
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Oxford Diffraction KM-4-CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_sigmaI/netI    0.1108
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            44865
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         33.00
_diffrn_reflns_theta_min         3.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrysAlisRED; Oxford Diffraction, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.54
_refine_ls_abs_structure_details 'Flack (1983), with 4474 Friedel pairs'
_refine_ls_abs_structure_Flack   0.12(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         15906
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0457P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                9639
_reflns_number_total             15906
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2148.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        2898.6(12)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2209953
_cod_database_fobs_code          2209953