#------------------------------------------------------------------------------ #$Date: 2008-01-26 17:25:03 +0000 (Sat, 26 Jan 2008) $ #$Revision: 20 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003453.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2003453 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 937 _journal_page_last 939 _publ_section_title ; 8-Acid Derivative of the Antitumour Agent Mitozolomide ; _chemical_formula_sum 'C7 H6 Cl1 N5 O3' _chemical_formula_weight 243.62 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 6.7420(10) _cell_length_b 9.005(5) _cell_length_c 15.932(2) _cell_angle_alpha 92.96(2) _cell_angle_beta 95.78(1) _cell_angle_gamma 94.45(2) _cell_volume 957.7(6) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.690 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 9.88 _cell_measurement_theta_max 14.31 _exptl_absorpt_coefficient_mu 0.400 _cell_measurement_temperature 293(2) _exptl_crystal_description laths _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.15 _exptl_crystal_colour colourless _chemical_compound_source 'Dr K. Horspool, Aston Univ.' _diffrn_measurement_device 'Enraf-Nonius CAD4 diffractometer' _diffrn_measurement_method '\w/2\q scans' _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 3660 _reflns_number_total 3346 _reflns_number_observed 2615 _reflns_observed_criterion >2\s(I) _diffrn_reflns_av_R_equivalents 0.0188 _diffrn_reflns_theta_max 24.97 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 1.8 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0423 _refine_ls_wR_factor_obs 0.1238 _refine_ls_wR_factor_all 0.1282 _refine_ls_goodness_of_fit_obs 1.237 _refine_ls_goodness_of_fit_all 1.116 _refine_ls_number_reflns 3346 _refine_ls_number_parameters 339 _refine_ls_hydrogen_treatment 'refall' _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^) + (0.0866P)^2^] where _refine_ls_shift/esd_max 0.001 _refine_diff_density_max 0.406 _refine_diff_density_min -0.452 _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)' _refine_ls_extinction_coef 0.0031(22) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0061 0.003 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006 'Cl' 'Cl' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1484 0.1 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv N1 1 -0.0369(3) 0.4525(2) 0.27350(11) 0.0323(4) N2 1 -0.1820(3) 0.3568(2) 0.25299(12) 0.0333(4) N3 1 -0.3347(3) 0.3403(2) 0.30353(12) 0.0304(4) C4 1 -0.3552(3) 0.4232(2) 0.37680(13) 0.0299(5) N5 1 -0.1901(3) 0.5281(2) 0.39674(11) 0.0265(4) C6 1 -0.1437(3) 0.6317(2) 0.46301(13) 0.0296(5) N7 1 0.0304(3) 0.7043(2) 0.45744(11) 0.0298(4) C8 1 0.1013(3) 0.6490(2) 0.38567(13) 0.0275(5) C8A 1 -0.0338(3) 0.5395(2) 0.34653(12) 0.0250(4) C81 1 0.2913(3) 0.7001(2) 0.35351(13) 0.0289(5) O82 1 0.3947(3) 0.8113(2) 0.39996(11) 0.0419(4) O83 1 0.3401(3) 0.6457(2) 0.28971(12) 0.0485(5) O4 1 -0.4914(3) 0.4091(2) 0.41840(11) 0.0497(5) C31 1 -0.4973(3) 0.2279(3) 0.2690(2) 0.0352(5) C32 1 -0.6628(4) 0.2973(3) 0.2190(2) 0.0405(6) Cl1 1 -0.58168(12) 0.37667(9) 0.12624(5) 0.0636(3) N1P 1 1.1906(3) 0.9469(2) 0.21637(12) 0.0330(4) N2P 1 1.2532(3) 0.8836(2) 0.15263(12) 0.0347(4) N3P 1 1.1355(3) 0.7694(2) 0.10635(11) 0.0314(4) C4P 1 0.9499(4) 0.7121(2) 0.12214(13) 0.0313(5) N5P 1 0.8899(3) 0.7850(2) 0.19367(10) 0.0273(4) C6P 1 0.7185(3) 0.7625(2) 0.23158(14) 0.0302(5) H6P 1 0.6232(40) 0.6910(29) 0.2121(17) 0.039(7) N7P 1 0.7201(3) 0.8556(2) 0.29758(11) 0.0304(4) C8P 1 0.8980(3) 0.9432(2) 0.30334(13) 0.0273(5) C8AP 1 1.0059(3) 0.9009(2) 0.23895(12) 0.0264(4) C81P 1 0.9531(3) 1.0641(2) 0.37010(13) 0.0303(5) O82P 1 0.8240(3) 1.0657(2) 0.42681(11) 0.0421(4) O83P 1 1.0974(3) 1.1505(2) 0.37044(12) 0.0512(5) O4P 1 0.8482(3) 0.6142(2) 0.08067(11) 0.0486(5) C31P 1 1.2216(4) 0.7101(3) 0.0322(2) 0.0391(6) C32P 1 1.1352(4) 0.7692(4) -0.0480(2) 0.0495(7) Cl1P 1 1.2261(2) 0.95820(10) -0.05738(6) 0.0780(3) H31A 1 -0.4343(34) 0.1528(26) 0.2347(14) 0.025(5) H31B 1 -0.5467(41) 0.1790(31) 0.3193(19) 0.048(7) H32A 1 -0.7659(50) 0.2211(37) 0.2016(22) 0.068(9) H32B 1 -0.7176(44) 0.3714(35) 0.2514(19) 0.057(9) H6 1 -0.2245(34) 0.6479(24) 0.5028(15) 0.027(6) H32P 1 1.1708(43) 0.7112(32) -0.0930(20) 0.052(8) H32' 1 0.9896(49) 0.7672(33) -0.0504(19) 0.056(8) H82P 1 0.8676(59) 1.1507(45) 0.4675(27) 0.096(13) H31' 1 1.3598(41) 0.7341(28) 0.0413(16) 0.034(6) H82 1 0.5033(49) 0.8327(34) 0.3739(20) 0.058(9) H31P 1 1.1980(44) 0.6076(37) 0.0326(19) 0.054(8) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 N1 0.0305(10) -0.0019(8) 0.0103(8) 0.0379(10) -0.0079(8) 0.0281(9) N2 0.0299(10) -0.0011(8) 0.0103(8) 0.0380(10) -0.0080(8) 0.0317(10) N3 0.0278(9) -0.0024(7) 0.0084(7) 0.0315(9) -0.0035(7) 0.0315(9) C4 0.0293(11) -0.0038(9) 0.0086(9) 0.0344(11) -0.0001(9) 0.0259(10) N5 0.0286(9) -0.0013(7) 0.0086(7) 0.0300(9) -0.0008(7) 0.0214(8) C6 0.0338(12) -0.0024(9) 0.0093(9) 0.0343(12) -0.0045(8) 0.0205(10) N7 0.0347(10) -0.0012(8) 0.0068(7) 0.0305(9) -0.0023(7) 0.0241(9) C8 0.0318(11) 0.0025(9) 0.0076(9) 0.0274(10) 0.0002(8) 0.0242(10) C8A 0.0256(10) 0.0012(8) 0.0076(8) 0.0277(10) 0.0015(8) 0.0225(10) C81 0.0321(11) -0.0004(9) 0.0081(9) 0.0266(10) -0.0007(9) 0.0283(11) O82 0.0400(10) -0.0145(8) 0.0111(8) 0.0447(10) -0.0101(8) 0.0384(10) O83 0.0486(10) -0.0160(8) 0.0297(9) 0.0432(10) -0.0163(8) 0.0535(11) O4 0.0455(10) -0.0202(9) 0.0245(8) 0.0611(12) -0.0135(8) 0.0409(10) C31 0.0349(12) -0.0043(10) 0.0060(10) 0.0288(11) -0.0036(10) 0.0406(13) C32 0.0331(12) -0.0061(10) 0.0061(11) 0.0349(13) -0.0059(11) 0.0516(15) Cl1 0.0629(5) 0.0119(4) 0.0026(3) 0.0757(5) 0.0203(4) 0.0541(5) N1P 0.0371(10) -0.0063(8) 0.0106(8) 0.0324(10) -0.0020(8) 0.0290(10) N2P 0.0397(10) -0.0067(8) 0.0100(8) 0.0355(10) -0.0037(8) 0.0279(10) N3P 0.0401(10) -0.0016(8) 0.0094(8) 0.0309(9) -0.0007(7) 0.0236(9) C4P 0.0456(13) -0.0020(9) 0.0086(9) 0.0253(10) -0.0008(8) 0.0230(10) N5P 0.0352(10) -0.0041(7) 0.0063(7) 0.0241(9) -0.0011(7) 0.0220(9) C6P 0.0298(11) -0.0068(9) 0.0069(9) 0.0317(11) -0.0008(9) 0.0281(11) N7P 0.0326(10) -0.0025(8) 0.0069(8) 0.0295(9) -0.0012(8) 0.0289(9) C8P 0.0335(11) -0.0001(9) 0.0058(9) 0.0248(10) 0.0023(8) 0.0240(10) C8AP 0.0345(11) -0.0036(8) 0.0041(8) 0.0214(9) 0.0009(8) 0.0225(10) C81P 0.0368(12) -0.0011(9) 0.0062(9) 0.0302(11) -0.0004(8) 0.0238(11) O82P 0.0479(10) -0.0077(8) 0.0175(8) 0.0440(10) -0.0135(7) 0.0336(9) O83P 0.0540(11) -0.0251(9) 0.0207(8) 0.0511(11) -0.0184(8) 0.0448(10) O4P 0.0626(12) -0.0188(9) 0.0138(8) 0.0433(10) -0.0170(8) 0.0360(9) C31P 0.051(2) 0.0041(11) 0.0168(11) 0.0371(14) -0.0039(10) 0.0318(12) C32P 0.051(2) 0.0045(14) 0.0108(11) 0.070(2) -0.0021(12) 0.0280(13) Cl1P 0.0933(7) 0.0166(5) 0.0201(5) 0.0735(6) 0.0384(5) 0.0744(6)