Capecitabine from X-ray powder synchrotron data
Rohlicek, Jan; Husak, Michal; Gavenda, Ales; Jegorov, Alexandr; Kratochvil, Bohumil; Fitch, Andy; Acta Crystallographica Section E 65 (2009) o1325–o1326; doi:10.1107/S1600536809017905

data_2221976
_publ_section_title
;
 Capecitabine from X-ray powder synchrotron data
;
_journal_coeditor_code           CV2544
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1325
_journal_page_last               o1326
_journal_paper_doi               10.1107/S1600536809017905
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C15 H22 F N3 O6'
_chemical_formula_moiety         'C15 H22 F N3 O6'
_chemical_formula_sum            'C15 H22 F N3 O6'
_chemical_formula_weight         359.35
_chemical_name_common            capecitabine
_chemical_name_systematic
;
5-deoxy-5-fluoro-<i>N</i>-(pentyloxycarbonyl)cytidine
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.20527(2)
_cell_length_b                   9.52235(4)
_cell_length_c                   34.77985(13)
_cell_measurement_pressure       101
_cell_measurement_temperature    293
_cell_volume                     1723.912(12)
_computing_cell_refinement       'GSAS (Larson & Von Dreele, 1994)'
_computing_data_collection       'ESRF SPEC package'
_computing_data_reduction
'CRYSFIRE2004 (Shirley, 2000) and MOPAC (Dewar <i>et al.</i>, 1985)'
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006) and PLATON (Spek, 2009)
;
_computing_publication_material
;
enCIFer (Allen <i>et al.</i>, 2004)
;
_computing_structure_refinement  'GSAS (Larson & Von Dreele, 1994)'
_computing_structure_solution    'FOX (Favre-Nicolin & \<Cern\'y, 2002)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'ID31 ESRF Grenoble'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79483(4)
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             760
_pd_char_colour                  white
_pd_char_particle_morphology     'no specific habit'
_pd_instr_location
;
ID31 ESRF Grenoble
;
_pd_meas_2theta_range_inc        0.003
_pd_meas_2theta_range_max        34.998001
_pd_meas_2theta_range_min        1.002
_pd_meas_number_of_points        11333
_pd_meas_scan_method             step
_pd_prep_pressure                101
_pd_prep_temperature             293
_pd_proc_2theta_range_inc        0.003
_pd_proc_2theta_range_max        34.996231
_pd_proc_2theta_range_min        1.000229
_pd_proc_info_excluded_regions   no
_pd_proc_ls_background_function  'Shifted Chebyschev'
_pd_proc_ls_pref_orient_corr
;
March--Dollase (Dollase, 1986); direction of preferred orientation
001, texture parameter r = 1.03(1)
;
_pd_proc_ls_profile_function
;
Pseudo-Voigt profile coefficients
as parameterized in Thompson <i>et al.</i> (1987),
asymmetry correction
according to Finger <i>et al.</i> (1994)
;
_pd_proc_ls_prof_R_factor        0.0550
_pd_proc_ls_prof_wR_expected     0.0362
_pd_proc_ls_prof_wR_factor       0.0743
_pd_proc_wavelength              0.79483(4)
_pd_spec_mounting
;
1.0 mm borosilicate glass capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              40
_pd_spec_size_equat              1
_pd_spec_size_thick              1
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.256
_refine_ls_goodness_of_fit_all   2.11
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    6
_refine_ls_number_parameters     91
_refine_ls_number_reflns         499
_refine_ls_number_restraints     77
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_refine_ls_weighting_details     'w = 1/\s(Y~obs~)^2^'
_refine_ls_weighting_scheme      sigma
_reflns_number_total             499
_cod_data_source_file            cv2544.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (64
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (117 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (64
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (117 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1723.913(12)
_cod_database_code               2221976