Two Cyclohexanespiro-5'-hydantoin Monohydrates
Gauthier, Ted J.; Yokum, T. Scott; Morales, Guillermo A.; McLaughlin, Mark L.; Liu, Yen-Hsiang; Fronczek, Frank R.; Acta Crystallographica Section C 53 (1997) 1659–1661; doi:10.1107/S0108270197007488

data_2006672
_publ_section_title
;
 Two Cyclohexanespiro-5'-hydantoin Monohydrates
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1659
_journal_page_last               1661
_journal_paper_doi               10.1107/S0108270197007488
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C16 H17 N3 O2 , H2 O'
_chemical_formula_sum            'C16 H19 N3 O3'
_chemical_formula_weight         301.35
_chemical_name_systematic
;
2-(3-Indolyl)cyclohexanespiro-5'-hydantoin
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 94.731(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9910(10)
_cell_length_b                   8.3535(7)
_cell_length_c                   15.1590(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      17
_cell_measurement_theta_min      6
_cell_volume                     1513.3(2)
_computing_cell_refinement       CAD4_Software
_computing_data_collection       CAD4_Software_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
_computing_publication_material  CIF_IN_MolEN
_computing_structure_refinement  LSFM_MolEN
_computing_structure_solution    direct_methods_MULTAN_(Main_et_al.,_1980)
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3469
_diffrn_reflns_theta_max         75.0
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.72
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.11
_refine_ls_extinction_coef       2.3(1)\\times10^-6^
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   1.533
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     276
_refine_ls_number_reflns         2560
_refine_ls_R_factor_obs          .054
_refine_ls_shift/esd_max         0.049
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4Fo^2^/ (\s^2^(Fo^2^) + 0.0004 Fo^4^)'
_refine_ls_weighting_scheme      calc
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_reflns_number_observed          2560
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_reflns_observed_criterion       >1.0\s(I)
_cod_data_source_file            fg1332.cif
_cod_data_source_block           2
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/ (\s^2^(Fo^2^) + 0.0004
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 4Fo^2^/
(\s^2^(Fo^2^) + 0.0004 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1513.3(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006672