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###           Full Paper (Acta Crystallographica Section C)                ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
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# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_global
_audit_creation_method     'SHELXL97'
_journal_date_recd_electronic     2000-12-14
_journal_date_accepted     2001-02-06
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2001
_journal_volume     57
_journal_issue      5
_journal_page_first     614
_journal_page_last     615
_journal_paper_category     FO
_publ_contact_author_name     'Dr.S. Natarajan'
_publ_contact_author_address
;
  Department of Physics
  Madurai Kamaraj University
  Madurai - 625 021.
  India.
;
_publ_contact_author_email     xray@mrna.tn.nic.in
_publ_contact_author_fax         .452E-305
_publ_contact_author_phone     '0452-858471 Extn.352'
_publ_section_title
;
DL-Alanine
;
_publ_section_title_footnote
;
?
;
loop_
    _publ_author_name
    _publ_author_address
    'Subha Nandhini, M.'
;     Department of Physics
      Madurai Kamaraj University
      Madurai - 625 021
      India
;
    'Krishnakumar, R.V.'
;     Department of Physics
      Thiagarajar College
      Madurai - 625 009.
      India
;
    'Natarajan, S.'
;     Department of Physics
      Madurai Kamaraj University
      Madurai - 625 021
      India
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
DL-Alanine
;
_chemical_name_common     'DL-alanine'
_chemical_formula_moiety     'C3 H7 N O2'
_chemical_formula_sum     'C3 H7 N O2'
_chemical_formula_weight     89.10
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     Pna21
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z+1/2'
    '-x+1/2, y+1/2, z+1/2'
    'x+1/2, -y+1/2, z'
_cell_length_a     12.0263(17)
_cell_length_b     6.0321(9)
_cell_length_c     5.829(2)
_cell_angle_alpha     90.00(12)
_cell_angle_beta     90.00(3)
_cell_angle_gamma     90.00(3)
_cell_volume     422.88(19)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     15
_cell_measurement_theta_max     27
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'fine needles'
_exptl_crystal_colour     colourless
_exptl_crystal_size_max      .42
_exptl_crystal_size_mid      .24
_exptl_crystal_size_min      .18
_exptl_crystal_density_diffrn     1.399
_exptl_crystal_density_meas     1.39
_exptl_crystal_density_method     floatation
_exptl_crystal_F_000     192
_exptl_absorpt_coefficient_mu      .998
_exptl_absorpt_correction_type     psi-scan
_exptl_absorpt_process_details     '(North et al., 1968)'
_exptl_absorpt_correction_T_min      .97
_exptl_absorpt_correction_T_max      .99
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method     ω-2θ
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     422
_diffrn_reflns_av_R_equivalents      .0000
_diffrn_reflns_av_sigmaI/netI      .0095
_diffrn_reflns_theta_min     7.37
_diffrn_reflns_theta_max     67.58
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_h_max     0
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     7
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     7
_diffrn_standards_number     2
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     60
_diffrn_standards_decay_%     2
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     422
_reflns_number_gt     417
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .0254
_refine_ls_R_factor_gt      .0252
_refine_ls_wR_factor_ref      .0719
_refine_ls_goodness_of_fit_ref     1.089
_refine_ls_restrained_S_all     1.088
_refine_ls_number_reflns     422
_refine_ls_number_parameters     56
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0512P)²+0.0571P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     <0.001
_refine_ls_shift/su_mean      .000
_refine_diff_density_max      .135
_refine_diff_density_min      -.145
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_extinction_coef      .012(3)
_refine_ls_abs_structure_details
                                    'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0181  .0091
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N'  .0311  .0180
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0492  .0322
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_cell_refinement     'CAD-4 Software'
_computing_data_reduction     'CAD-4 Software'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'PLATON (Spek, 1999)'
_computing_publication_material     'SHELXL97'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    O1  .58960(11)  .4862(2)  .6045(3)  .0356(4) Uani d . 1 . . O
    O2  .68614(12)  .2009(2)  .7409(3)  .0328(4) Uani d . 1 . . O
    C2  .66363(15)  .2231(3)  .3380(3)  .0224(4) Uani d . 1 . . C
    H2  .7419  .1804  .3237  .027 Uiso calc R 1 . . H
    C1  .64429(13)  .3133(3)  .5818(3)  .0222(4) Uani d . 1 . . C
    C3  .59233(16)  .0216(3)  .2916(4)  .0347(5) Uani d . 1 . . C
    H3A  .6060  -.0308  .1387  .052 Uiso calc R 1 . . H
    H3B  .5153  .0605  .3069  .052 Uiso calc R 1 . . H
    H3C  .6104  -.0930  .3997  .052 Uiso calc R 1 . . H
    N1  .63948(12)  .3976(2)  .1659(3)  .0258(4) Uani d . 1 . . N
    H1A  .6815  .5160  .1942  .039 Uiso calc R 1 . . H
    H1B  .5680  .4351  .1741  .039 Uiso calc R 1 . . H
    H1C  .6544  .3463  .0261  .039 Uiso calc R 1 . . H
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    O1  .0407(7)  .0418(7)  .0242(9)  .0146(5)  .0024(7)  -.0047(6)
    O2  .0415(7)  .0416(8)  .0152(7)  .0080(6)  -.0017(6)  .0006(6)
    C2  .0256(7)  .0287(9)  .0130(9)  .0029(7)  .0010(7)  -.0009(8)
    C1  .0210(8)  .0319(8)  .0136(9)  -.0013(6)  .0004(6)  -.0026(8)
    C3  .0457(11)  .0340(9)  .0245(13)  -.0057(8)  -.0022(9)  -.0036(9)
    N1  .0300(7)  .0326(8)  .0148(8)  .0002(6)  .0003(6)  .0002(6)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    O1 C1 . 1.240(2) ?
    O2 C1 . 1.254(3) ?
    C2 N1 . 1.483(3) ?
    C2 C3 . 1.512(3) ?
    C2 C1 . 1.540(3) ?
    C2 H2 .  .9800 ?
    C3 H3A .  .9600 ?
    C3 H3B .  .9600 ?
    C3 H3C .  .9600 ?
    N1 H1A .  .8900 ?
    N1 H1B .  .8900 ?
    N1 H1C .  .8900 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N1 C2 C3 . . 109.80(17) ?
    N1 C2 C1 . . 110.13(15) ?
    C3 C2 C1 . . 111.30(18) ?
    N1 C2 H2 . . 108.5 ?
    C3 C2 H2 . . 108.5 ?
    C1 C2 H2 . . 108.5 ?
    O1 C1 O2 . . 126.08(19) ?
    O1 C1 C2 . . 118.42(19) ?
    O2 C1 C2 . . 115.50(15) ?
    C2 C3 H3A . . 109.5 ?
    C2 C3 H3B . . 109.5 ?
    H3A C3 H3B . . 109.5 ?
    C2 C3 H3C . . 109.5 ?
    H3A C3 H3C . . 109.5 ?
    H3B C3 H3C . . 109.5 ?
    C2 N1 H1A . . 109.5 ?
    C2 N1 H1B . . 109.5 ?
    H1A N1 H1B . . 109.5 ?
    C2 N1 H1C . . 109.5 ?
    H1A N1 H1C . . 109.5 ?
    H1B N1 H1C . . 109.5 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N1 C2 C1 O1 . . . . 16.3(2) ?
    C3 C2 C1 O1 . . . . -105.69(18) ?
    N1 C2 C1 O2 . . . . -163.97(16) ?
    C3 C2 C1 O2 . . . . 74.0(2) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    N1 H1A O2 3_654  .89 1.96 2.817(2) 160
    N1 H1B O1 2_664  .89 2.00 2.865(2) 165
    N1 H1C O2 1_554  .89 1.92 2.804(3) 173
    C2 H2 O1 3_644  .98 2.67 3.566(3) 153
