2-(1,3-Dioxo-4,5,6,7-tetrahydro-1<i>H</i>-isoindol-2-yl)-<i>N</i>-[7-fluoro-3-oxo-4-(prop-2-ynyl)-3,4-dihydro-2<i>H</i>-benzoxazin-6-yl]acetamide monohydrate
Zhong-Cheng Min; Ming-Zhi Huang; Wei-Min Chen; Quan Zhang; Guang-Fu Yang; Acta Crystallographica Section E 62 (2006) o735–o736; doi:10.1107/S1600536806002194

data_2207959
_publ_section_title
;2-(1,3-Dioxo-4,5,6,7-tetrahydro-1<i>H</i>-isoindol-2-yl)-<i>N</i>-[7-fluoro-3-oxo-4-(prop-2-ynyl)-3,4-dihydro-2<i>H</i>-benzoxazin-6-yl]acetamide
 monohydrate
;
_journal_coeditor_code           AT6070
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o735
_journal_page_last               o736
_journal_paper_doi               10.1107/S1600536806002194
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C21 H18 F N3 O5, H2 O1'
_chemical_formula_moiety         'C21 H18 F N3 O5, H2 O1'
_chemical_formula_sum            'C21 H20 F N3 O6'
_chemical_formula_weight         429.40
_chemical_name_systematic
;
2-(1,3-Dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-N-[7-fluoro-3-oxo-
4-(prop-2-ynyl)-3,4-dihydro-2H-benzoxazin-6-yl]acetamide monohydrate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.091(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2192(19)
_cell_length_b                   4.7354(5)
_cell_length_c                   23.421(2)
_cell_measurement_reflns_used    2160
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      21.41
_cell_measurement_theta_min      2.69
_cell_volume                     2130.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14145
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.9979
_exptl_absorpt_correction_T_min  0.9592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         3719
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0618
_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^)+(0.0734P)^2^+0.5971P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1668
_reflns_number_gt                2411
_reflns_number_total             3719
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at6070.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        2130.2(4)
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207959
_cod_database_fobs_code          2207959