Methylmalonamide and ethylmalonamide
Sakamoto, Jun; Nakagawa, Takashi; Kanehisa, Nobuko; Kai, Yasushi; Katsura, Masahiro; Acta Crystallographica Section C 56 (2000) e411–e412; doi:10.1107/S0108270100010866

data_2011375
_publ_section_title
;
 Methylmalonamide and ethylmalonamide
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e411
_journal_page_last               e412
_journal_paper_doi               10.1107/S0108270100010866
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C4 H8 N2 O2'
_chemical_formula_sum            'C4 H8 N2 O2'
_chemical_formula_weight         116.12
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.778(2)
_cell_length_b                   10.879(2)
_cell_length_c                   5.706(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      13.8
_cell_volume                     607.0(3)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1990)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation & Rigaku Corporation, 1999)
;
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
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_diffrn_reflns_number            854
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_decay_%        3.48
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .102
_exptl_absorpt_correction_T_max  .997
_exptl_absorpt_correction_T_min  .980
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .10
_refine_diff_density_max         .35
_refine_diff_density_min         -.27
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
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_refine_ls_shift/su_max          .0019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/(\s^2^(Fo^2^) + {0.050[Max(Fo^2^,0) + 2Fc^2^]/3}^2^)'
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_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           I
_cod_original_cell_volume        607.0(2)
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