Crystal structure of 3-tert-butyl-3-hydroxy-1,3-dihydro-2H-pyrrolo[3,2-c]pyridin-2-one, C11H14N2O2
El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Alanazi, Saud A.; Kariuki, Benson M.; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 809–810; doi:10.1515/ncrs-2015-0276

data_8107014
_publ_section_title
;
 Crystal structure of
 3-tert-butyl-3-hydroxy-1,3-dihydro-2H-pyrrolo[3,2-c]pyridin-2-one,
 C11H14N2O2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              809
_journal_page_last               810
_journal_paper_doi               10.1515/ncrs-2015-0276
_journal_volume                  231
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_sum            'C11 H14 N2 O2'
_chemical_formula_weight         206.24
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5411(2)
_cell_length_b                   11.5148(2)
_cell_length_c                   12.5370(2)
_cell_measurement_reflns_used    2044
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      74.1000
_cell_measurement_theta_min      5.216
_cell_volume                     1088.64(4)
_computing_cell_refinement       'CrysAlis PRO [5]'
_computing_data_collection       'CrysAlis PRO [5]'
_computing_data_reduction        'CrysAlis PRO [5]'
_computing_molecular_graphics    'molecular graphics: ORTEP-3 for Windows [7]'
_computing_publication_material  'WinGX [7] and CHEMDRAW Ultra [8]'
_computing_structure_refinement  'SHELXL-2013 [6]'
_computing_structure_solution    'SHELXS2013 [6]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3668
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.100
_diffrn_reflns_theta_min         5.216
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.119
_refine_diff_density_rms         0.026
_refine_ls_abs_structure_details
;
 Flack x determined using 809 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.03(13)
_refine_ls_extinction_coef       0.0196(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+0.1401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0826
_reflns_Friedel_coverage         0.672
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.926
_reflns_number_gt                2044
_reflns_number_total             2123
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2015-0276_suppl.cif
_cod_data_source_block           ks1403b
_cod_database_code               8107014
_shelx_estimated_absorpt_t_min   0.815
_shelx_estimated_absorpt_t_max   0.944
_shelxl_version_number           2013-4
_shelx_res_checksum              76367
_shelx_hkl_checksum              10032