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#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/96/2009689.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009689
loop_
_publ_author_name
'Hamzaoui, F.'
'Baert, F.'
_publ_section_title
;
 X-ray study of static disorder in <i>N</i>-methylacetamide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              757
_journal_page_last               759
_journal_paper_doi               10.1107/S0108270193010832
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C3 H7 N O'
_chemical_formula_weight         73.094
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_atom_type_scat_source
'IntTabIV and for H atoms from Stewart, Davidson & Simpson (1965)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.65(10)
_cell_length_b                   6.33(15)
_cell_length_c                   7.17(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    110(3)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      11
_cell_volume                     438(14)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q step'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5690
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.11
_exptl_crystal_density_meas      1.02
_exptl_crystal_description       'Cylinder, 0.5mm (diameter), 0.7mm (length)'
_exptl_crystal_size_max          0.7
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.12
_refine_ls_hydrogen_treatment    'H atoms: constrained refinement'
_refine_ls_number_parameters     51
_refine_ls_number_reflns         1264
_refine_ls_R_factor_obs          0.066
_refine_ls_shift/esd_max         0.7
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          1264
_reflns_number_total             3578
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            du1056.cif
_cod_data_source_block           du1056_structure_1_of_1
_cod_depositor_comments
;
 Marking atom disorder groups after consulting the original publication.
 Atoms 'C1', 'C2', 'C3', 'N', 'O', 'HN', 'HC1', 'H'C1', 'H"C1', 'HC3', 'H'C3'
 'H"C3' and 'C1'', 'C2'', 'C3'', 'N'', 'O'' were marked as belonging to the
 disorder groups '1' and '2' with the occupancies of 0.9 and 0.1 accordingly.
 Since group '2' did not contain any explicit hydrogen atom coordinates
 the _atom_site_attached_hydrogens data item was used to specify the
 number of attached hydrogens in this group.

 Antanas Vaitkus,
 2017-01-19

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19
;
_cod_original_cell_volume        437.5
_cod_original_formula_sum        'C3 H7 N1 O1'
_cod_database_code               2009689
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C .1268(2) .262(2) .0295(3) 0.9 1 0
C2 C .1642(2) .2577(17) .2347(3) 0.9 1 0
C3 C .0823(2) .257(2) .5543(3) 0.9 1 0
N N .0592(2) .2629(15) .3539(2) 0.9 1 0
O O .28690(10) .26020(10) .2888(3) 0.9 1 0
C1' C .1245(2) .292(2) .5260(3) 0.1 2 3
C2' C .1636(2) .2418(17) .3279(3) 0.1 2 0
C3' C .0874(2) .216(2) .0080(3) 0.1 2 3
N' N .0623(2) .2602(15) .2022(2) 0.1 2 1
O' O .28250(10) .18590(10) .2812(3) 0.1 2 0
HN H -.040 .254 .303 0.9 1 0
HC1 H .013 .254 .018 0.9 1 0
H'C1 H .174 .129 -.026 0.9 1 0
H"C1 H .162 .409 -.035 0.9 1 0
HC3 H -.018 .254 .624 0.9 1 0
H'C3 H .138 .400 .595 0.9 1 0
H"C3 H .142 .119 .592 0.9 1 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C1 C2 N 116.3(6) yes
C1 C2 O 121.9(6) yes
N C2 O 121.7(6) yes
C2 N C3 121.3(6) yes
C1' C2' N' 116 yes
C1' C2' O' 123 yes
N' C2' O' 121 yes
C2' N' C3' 121 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 1.515(3) yes
C2 N 1.325(3) yes
C2 O 1.246(2) yes
C3 N 1.454(3) yes
C1' C2' 1.50 yes
C2' N' 1.33 yes
C2' O' 1.24 yes
C3' N' 1.44 yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 6582
