
#######################################################################
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#                                CCDC 
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#
# If this CIF has been generated directly or indirectly from an entry in the 
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# crystal, experimental, refinement or atomic coordinate data resulting from 
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# with the originator concerning the permitted uses of the information 
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data_BIOTIN01
_audit_creation_date             1976-09-20
_database_code_NBS               503141
_chemical_name_common            'Vitamin H'
_chemical_formula_moiety         'C10 H16 N2 O3 S1'
_chemical_name_systematic        Biotin
_chemical_properties_biological  
'coenzyme activity in fixation and transfer of carbon dioxide in biological systems'
_journal_coden_Cambridge         4
_journal_volume                  98
_journal_year                    1976
_journal_page_first              1920
_journal_name_full               J.Am.Chem.Soc.
loop_
_publ_author_name
G.T.DeTitta
J.W.Edmonds
W.Stallings
J.Donohue
_chemical_absolute_configuration unk
_diffrn_special_details          'data of GTDT and JWE'
_diffrn_ambient_temperature      295
_exptl_crystal_density_meas      1.421
_exptl_crystal_density_diffrn    1.422
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt           0.053
_refine_ls_wR_factor_gt          0.053
_diffrn_radiation_probe          x-ray
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a                   5.241(1)
_cell_length_b                   10.350(2)
_cell_length_c                   21.042(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1141.41
_cell_formula_units_Z            4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.01300 -0.39450 -0.32360
C2 C -0.36530 -0.55690 -0.56770
C3 C -0.05200 -0.49980 -0.70990
C4 C -0.37140 -0.56320 -0.63980
C5 C -0.22500 -0.68340 -0.66400
C6 C -0.11100 -0.75260 -0.60730
C7 C -0.41400 -0.42240 -0.54290
C8 C -0.44900 -0.40660 -0.47020
C9 C -0.20300 -0.41950 -0.43200
C10 C -0.24500 -0.37460 -0.36310
H1 H 0.17000 -0.52600 -0.28100
H2 H 0.09000 -0.67800 -0.73300
H3 H -0.49000 -0.61300 -0.55500
H4 H -0.54000 -0.54700 -0.65400
H5 H -0.34000 -0.36300 -0.67100
H6 H -0.33000 -0.73600 -0.68400
H7 H 0.05000 -0.78200 -0.62000
H8 H -0.26000 -0.81900 -0.59400
H9 H -0.59000 -0.39600 -0.56800
H10 H -0.26000 -0.38400 -0.54900
H11 H -0.57000 -0.47400 -0.45100
H12 H -0.49000 -0.32600 -0.46100
H13 H -0.06000 -0.37700 -0.45200
H14 H -0.12000 -0.53100 -0.42600
H15 H -0.30000 -0.28000 -0.36600
H16 H -0.41000 -0.43100 -0.33700
N1 N -0.03620 -0.62870 -0.70670
N2 N -0.23940 -0.45720 -0.67100
O1 O 0.03400 -0.51540 -0.31170
O2 O 0.12100 -0.30810 -0.30290
O3 O 0.08010 -0.42680 -0.74390
S1 S -0.05750 -0.62990 -0.54680

#END

