<i>N</i>-[2-(3-Methyl-1-oxo-1,2-dihydropyrrolo[1,2-<i>a</i>]pyrazin-2-yl)ethyl]methanesulfonamide
Khan, Salman Tariq; Yu, Peng; Chantrapromma, Suchada; Afza, Nighat; Nelofar, Aisha; Acta Crystallographica Section E 66 (2010) o1957–; doi:10.1107/S1600536810026115

data_2227059
_publ_section_title
;
 <i>N</i>-[2-(3-Methyl-1-oxo-1,2-dihydropyrrolo[1,2-<i>a</i>]pyrazin-2-yl)ethyl]methanesulfonamide
;
_journal_coeditor_code           RZ2471
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1957
_journal_paper_doi               10.1107/S1600536810026115
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C11 H15 N3 O3 S'
_chemical_formula_moiety         'C11 H15 N3 O3 S'
_chemical_formula_sum            'C11 H15 N3 O3 S'
_chemical_formula_weight         269.33
_chemical_name_systematic
<i>N</i>-[2-(3-Methyl-1-oxo-1,2-dihydropyrrolo[1,2-<i>a</i>]pyrazin-2-yl)ethyl]methanesulfonamide
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.953(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4920(10)
_cell_length_b                   20.631(4)
_cell_length_c                   11.212(2)
_cell_measurement_reflns_used    2969
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      1.97
_cell_volume                     1251.3(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9267
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  0.9741
_exptl_absorpt_correction_T_min  0.9541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.456
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+0.0584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                2499
_reflns_number_total             2969
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2471.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227059
_cod_database_fobs_code          2227059